InChI=1/C10H5ClN2/c11-10-4-2-1-3-9(10)5-8(6-12)7-13/h1-5H

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Search term: JJNZXLAFIPKXIG-UHFFFAOYAA
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Inherent Properties, Identifiers and References

ChemSpider ID:	16644
Empirical Formula:	C₁₀H₅ClN₂
Molecular Weight:	188.6131
Nominal Mass:	188 Da
Average Mass:	188.6131 Da
Monoisotopic Mass:	188.014126 Da

Systematic Name:

2-[(2-chlorophenyl)methylene]propanedinitrile

SMILES:

Clc1ccccc1\C=C(/C#N)C#N

InChI:

InChI=1/C10H5ClN2/c11-10-4-2-1-3-9(10)5-8(6-12)7-13/h1-5H

InChIKey:

JJNZXLAFIPKXIG-UHFFFAOYAA

Std. InChI:

InChI=1S/C10H5ClN2/c11-10-4-2-1-3-9(10)5-8(6-12)7-13/h1-5H

Std. InChIKey:

JJNZXLAFIPKXIG-UHFFFAOYSA-N

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Supplemental Information

User Data

experimental physchem properties

Melting Point: 156-159

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Melting Point: 95 C

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: 310 - 315 C

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

miscellaneous

Appearance: white crystalline solid with a peppery smell

Visual appearance of the given substance.

Stability: Stable. Incompatible with strong oxidizing agents. Combustible.

Chemical stability occurs when a substance is in a (dynamic) chemical equilibrium with its environment. See also: Chemical Stability

Toxicity: ORL-RAT LD50 178 mg kg-1, IPN-RAT LD50 48 mg kg-1, ORL-RBT LD50 143 mg kg-1

Toxicity is the degree to which something is able to produce illness or damage to an exposed organism. See also: Toxicity and list of used abbreviations.

Safety: WARNING: Irritates lungs, eyes, skin

See Chemical Safety

Safety: Safety glasses, good ventilation.

See Chemical Safety

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

2-Chlorobenzylidenemalononitrile

(2-Chlorobenzylidene)malononitrile

(2-chlorobenzylidene)propanedinitrile

.beta.,.beta.-Dicyano-o-chlorostyrene

[(2-Chlorophenyl)methylene]propanedinitrile

[(2-chlorophenyl)methylidene]propanedinitrile

2-(2-Chlorobenzylidene)malononitrile

b,b-Dicyano-o-chlorostyrene

Propanedinitrile, ((2-chlorophenyl)methylene)-

Propanedinitrile, [(2-chlorophenyl)methylene]

More...

Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

ACD/Labs Predicted Properties

ACD/LogP:	2.35	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.35	ACD/LogD (pH 7.4):	2.35
ACD/BCF (pH 5.5):	36.11	ACD/BCF (pH 7.4):	36.11
ACD/KOC (pH 5.5):	453.5	ACD/KOC (pH 7.4):	453.5
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	47.58 Å²
Index of Refraction:	1.623	Molar Refractivity:	51.34 cm³
Molar Volume:	145.4 cm³	Polarizability:	20.35 10^-24cm³
Surface Tension:	56.4 dyne/cm	Density:	1.296 g/cm³
Flash Point:	148 °C	Enthalpy of Vaporization:	55.35 kJ/mol
Boiling Point:	312.5 °C at 760 mmHg	Vapour Pressure:	0.000527 mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000208  (Modified Grain method)
    MP  (exp database):  95.5 deg C
    BP  (exp database):  312.5 deg C
    VP  (exp database):  3.40E-05 mm Hg at 20 deg C
    Subcooled liquid VP: 0.000169 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  119
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3141.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.338E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -6.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0893
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4110  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2799  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3395
   Biowin6 (MITI Non-Linear Model):   0.1032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0214
 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):  0.0225 Pa (0.000169 mm Hg)
  Log Koa (Koawin est  ): 9.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000133 
       Octanol/air (Koa) model:  0.000339 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00479 
       Mackay model           :  0.0105 
       Octanol/air (Koa) model:  0.0264 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5142 E-12 cm3/molecule-sec
      Half-Life =     3.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.524 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.005250 E-17 cm3/molecule-sec
      Half-Life =   218.285 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00766 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1727
      Log Koc:  3.237 

 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 = 1.426 (BCF = 26.67)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.883E+004  hours   (3285 days)
    Half-Life from Model Lake : 8.601E+005  hours   (3.584E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0761          72.1         1000       
   Water     14.3            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.195           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 4, 0, 5, 6, 0, 0, 0, 2, 3, 0, 0

Category	Target	PDB Code	LASSO Score
Other Enzymes	ALR2, aldose reductase	1ah3	0.98
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.90
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.77
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.74
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.54
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.14
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.07
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.04
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.03
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.01
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Serine Proteases	Thrombin	1ba8	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Kinases	TK, thymidine kinase	1kim	0.00