ChemSpider 2D Image | phenacyl chloride | C8H7ClO

phenacyl chloride

  • Molecular FormulaC8H7ClO
  • Average mass154.594 Da
  • Monoisotopic mass154.018539 Da
  • ChemSpider ID10303

More details:



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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

208-531-1 [EINECS]
2-Chlor-1-phenylethanon [German] [ACD/IUPAC Name]
2-chloro-1-phenylethan-1-one
2-Chloro-1-phenylethanone [ACD/IUPAC Name]
2-Chloro-1-phényléthanone [French] [ACD/IUPAC Name]
2-Chloroacetonephenone
2-Chloroacetophenone
2-cloro-1-Fenilacetona [Spanish]
2-氯苯乙酮 [Chinese]
4-07-00-00641 [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

564915_ALDRICH [DBID]
77460_FLUKA [DBID]
AI3-52322 [DBID]
AM6300000 [DBID]
BRN 0507950 [DBID]
C19686_ALDRICH [DBID]
Caswell No. 179C [DBID]
CCRIS 2370 [DBID]
EPA Pesticide Chemical Code 018001 [DBID]
HSDB 972 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless to gray crystalline solid with a sharp, irritating odor. NIOSH AM6300000
      tan crystalline powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      May decompose upon exposure to air or water. Incompatible withbases, amines, alcohols. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 50 mg kg-1, IPR-RAT LD50 36 mg kg-1, ORL-MUD LD50 139 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      23/25-37/38-41 Alfa Aesar A10749
      6.1 Alfa Aesar A10749
      9-20-26-36/37/39-45 Alfa Aesar A10749
      Danger Alfa Aesar A10749
      Danger Biosynth Q-200259
      DANGER: POISON, severe eye, skin and lung irritant Alfa Aesar A10749
      GHS05; GHS06; GHS08 Biosynth Q-200259
      H300; H311; H315; H318; H331; H334; H335 Biosynth Q-200259
      H300-H330-H318-H315-H335 Alfa Aesar A10749
      IRRITANT Matrix Scientific 084861
      P260-P301+P310-P304+P340-P305+P351+P338-P320-P330-P405-P501a Alfa Aesar A10749
      P261; P264; P280; P301+P310; P305+P351+P338; P311 Biosynth Q-200259
      R23/24,R28,R36/37/38 SynQuest 2617-5-Z2, 66712
      S13,S22,S24/25,S26,S28,S36/37/39,S45 SynQuest 2617-5-Z2, 66712
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Very Toxic/Lachrymatory/Store under Argon SynQuest 2617-5-Z2, 66712
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH AM6300000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH AM6300000
    • Symptoms:

      Irritation eyes, skin, respiratory system; pulmonary edema NIOSH AM6300000
    • Target Organs:

      Eyes, skin, respiratory system NIOSH AM6300000
    • Incompatibility:

      Water, steam, strong oxidizers [Note: Slowly corrodes metals.] NIOSH AM6300000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily Provide: Eyewash NIOSH AM6300000
    • Exposure Limits:

      NIOSH REL : TWA 0.3 mg/m 3 (0.05 ppm) OSHA PEL : TWA 0.3 mg/m 3 (0.05 ppm) NIOSH AM6300000
  • Gas Chromatography
    • Retention Index (Kovats):

      1254 (estimated with error: 89) NIST Spectra mainlib_231776, replib_289461, replib_290991
      1231 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Capillary; Start T: 100 C; CAS no: 532274; Active phase: Methyl Silicone; Carrier gas: H2; Phase thickness: 2.65 um; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.) NIST Spectra nist ri
      1241 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Capillary; Start T: 120 C; CAS no: 532274; Active phase: Methyl Silicone; Carrier gas: H2; Phase thickness: 2.65 um; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.) NIST Spectra nist ri
      2083.4 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 10 m; Column type: Capillary; Start T: 130 C; CAS no: 532274; Active phase: PEG-20M; Phase thickness: 1.33 um; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.) NIST Spectra nist ri
      2101 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 10 m; Column type: Capillary; Start T: 160 C; CAS no: 532274; Active phase: PEG-20M; Phase thickness: 1.33 um; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.) NIST Spectra nist ri
      2113 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 10 m; Column type: Capillary; Start T: 180 C; CAS no: 532274; Active phase: PEG-20M; Phase thickness: 1.33 um; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1283 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 532274; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Staples, E.J., Creating a compound library for chemical warfare agents for the ZNose, 2006.) NIST Spectra nist ri
      1237 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 532274; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
    • Retention Index (Linear):

      1230 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 2 min; CAS no: 532274; Active phase: OV-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kostiainen, O., Gas Chromatography in Screening of Chemicals Related to the Chemical Weapons Convention, in Encyclopedia of Analytical Chemistry, Meyers, R.A., ed(s), John Wiley & Sons Ltd, Chichester, 2000, 963-979., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 200 C; Start time: 2 min; CAS no: 532274; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gandhe, B.R.; Malhotra, R.C.; Gutch, P.K., Gas chromatographic retention indices of tear gases on capillary columns, J. Chromatogr., 479, 1989, 165-169.) NIST Spectra nist ri
      1230.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 300 C; End time: 5 min; Start time: 2 min; CAS no: 532274; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: D'Agostino, P.A.; Provost, L.R., Gas chromatographic retention indices of chemical warfare agents and simulants, J. Chromatogr., 331, 1985, 47-54.) NIST Spectra nist ri
      1283 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 300 C; Start time: 2 min; CAS no: 532274; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: D'Agostino, P.A.; Provost, L.R., Gas chromatographic retention indices of chemical warfare agents and simulants, J. Chromatogr., 331, 1985, 47-54.) NIST Spectra nist ri
      2114.4 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 532274; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: D'Agostino, P.A.; Provost, L.R., Gas chromatographic retention indices of chemical warfare agents and simulants, J. Chromatogr., 331, 1985, 47-54.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 244.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 104.8±11.0 °C
Index of Refraction: 1.534
Molar Refractivity: 41.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.70
ACD/KOC (pH 5.5): 261.14
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.70
ACD/KOC (pH 7.4): 261.14
Polar Surface Area: 17 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 132.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0159  (Modified Grain method)
    MP  (exp database):  56.5 deg C
    BP  (exp database):  247 deg C
    VP  (exp database):  7.60E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0156 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1635
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2484.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-006  atm-m3/mole
   Group Method:   3.30E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.978E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -3.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6975
   Biowin2 (Non-Linear Model)     :   0.5761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6839  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5068  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4615
   Biowin6 (MITI Non-Linear Model):   0.3290
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1966
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.08 Pa (0.0156 mm Hg)
  Log Koa (Koawin est  ): 5.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E-006 
       Octanol/air (Koa) model:  1.48E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.21E-005 
       Mackay model           :  0.000115 
       Octanol/air (Koa) model:  1.18E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0437 E-12 cm3/molecule-sec
      Half-Life =     5.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    62.805 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.37E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.26
      Log Koc:  1.951 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.056 (BCF = 0.8795)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      221.9  hours   (9.245 days)
    Half-Life from Model Lake :       2525  hours   (105.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.72            126          1000       
   Water     31.7            900          1000       
   Soil      65.5            1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 810 hr




                    

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