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ChemSpider 2D Image | 3-Bromobenzaldehyde | C7H5BrO


  • Molecular FormulaC7H5BrO
  • Average mass185.018 Da
  • Monoisotopic mass183.952377 Da
  • ChemSpider ID21106543

More details:

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

221-526-9 [EINECS]
3132-99-8 [RN]
3-Brombenzaldehyd [German] [ACD/IUPAC Name]
3-Brombenzolcarbaldehyd [German]
3-Bromobenzaldehyde [ACD/IUPAC Name] [Wiki]
3-Bromobenzaldéhyde [French] [ACD/IUPAC Name]
Benzaldehyde, 3-bromo- [ACD/Index Name]
Benzaldehyde, m-bromo-

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

MFCD00003345 [DBID]
16290_FLUKA [DBID]
NCGC00091295-01 [DBID]
NSC 66828 [DBID]
NSC66828 [DBID]
PubChem Substance ID 24891849 [DBID]
ZINC02504374 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-11590]
    • Safety:

      20/21/22 Novochemy [NC-11590]
      20/21/36/37/39 Novochemy [NC-11590]
      22-36/38 Alfa Aesar A11941
      26-36/37 Alfa Aesar A11941
      GHS07 Biosynth Q-103454
      GHS07; GHS09 Novochemy [NC-11590]
      H302; H315; H319; H335 Biosynth Q-103454
      H302-H315-H319 Alfa Aesar A11941
      H332; H403 Novochemy [NC-11590]
      Harmful/Irritant/Air Sensitive/Store under Argon SynQuest 2615-9-03, 51256
      Harmful/Irritant/Light Sensitive/Air Sensitive/Store under Argon SynQuest 2615-9-03
      IRRITANT Matrix Scientific 004722
      P261; P305+P351+P338 Biosynth Q-103454
      P280h-P305+P351+P338 Alfa Aesar A11941
      P332+P313; P305+P351+P338 Novochemy [NC-11590]
      R22,R36/37/38 SynQuest 2615-9-03, 51256
      R52/53 Novochemy [NC-11590]
      S26,S36 SynQuest 2615-9-03, 51256
      Warning Alfa Aesar A11941
      Warning Biosynth Q-103454
      Warning Novochemy [NC-11590]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A11941
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A11941
  • Gas Chromatography
    • Retention Index (Kovats):

      1302 (estimated with error: 89) NIST Spectra mainlib_69591, replib_228532
      1193.5 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 140 C; CAS no: 3132998; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Righezza, M.; Hassani, A.; Meklati, B.Y.; Chretien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 723, 1996, 77-91.) NIST Spectra nist ri
      1207.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 160 C; CAS no: 3132998; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Hassani, A.; Meklati, B.Y., Gas chromatographic behaviour of monosubstituted benzenes, benzaldehydes and acetophenones on OV polymethylphenyl-silicone stationary phases, Chromatographia, 33(5/6), 1992, 267-271.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1186 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 3132998; Active phase: OV-101; Data type: Normal alkane RI; Authors: Ebrahimi, P.; Hadjmohammadi, M.R., Simultaneous modeling of the Kovats retention indices on phenyl OV stationary phases with different polarity using MLR and ANN, QSAR Comb. Sci., , 2006, 836-845.) NIST Spectra nist ri

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

Density: 1.6±0.1 g/cm3
Boiling Point: 235.3±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.2±3.0 kJ/mol
Flash Point: 96.1±0.0 °C
Index of Refraction: 1.611
Molar Refractivity: 40.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.41
ACD/KOC (pH 5.5): 428.96
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.41
ACD/KOC (pH 7.4): 428.96
Polar Surface Area: 17 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 117.3±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0538  (Modified Grain method)
    BP  (exp database):  234.5 deg C
    Subcooled liquid VP: 0.0587 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  313.1
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1517.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.35E-006  atm-m3/mole
   Group Method:   1.17E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.183E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -3.660  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8338
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6766  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6239  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7727
   Biowin6 (MITI Non-Linear Model):   0.8711
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5769
 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):  7.83 Pa (0.0587 mm Hg)
  Log Koa (Koawin est  ): 6.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.83E-007 
       Octanol/air (Koa) model:  4.47E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.38E-005 
       Mackay model           :  3.07E-005 
       Octanol/air (Koa) model:  3.57E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5006 E-12 cm3/molecule-sec
      Half-Life =     0.611 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.334 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.23E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.91
      Log Koc:  1.724 

 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 = 1.302 (BCF = 20.05)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      69.46  hours   (2.894 days)
    Half-Life from Model Lake :      871.7  hours   (36.32 days)

 Removal In Wastewater Treatment:
    Total removal:               4.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.29  percent
    Total to Air:                0.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.695           14.7         1000       
   Water     21.7            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  0.215           8.1e+003     0          
     Persistence Time: 926 hr


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