Basic information
- CAS
2012-81-9- Standard SMILES
CC(C)C(C#N)c1ccc(Cl)cc1- InChIKey
RBGSZIRWNWQDOK-UHFFFAOYSA-N- Molecular formula
- C11H12ClN
- Average molar mass
- 193.67 g/mol
- Monoisotopic mass
- 193.0658271
Names & identifiers
- Preferred name
- Benzeneacetonitrile, 4-chloro-alpha-(1-methylethyl)-
- IUPAC
- 2-(4-chlorophenyl)-3-methylbutanenitrile
- English name
- 2-(4-CHLOROPHENYL)-3-METHYLBUTYRONITRILE
- Molecular formula
- C11H12ClN
- Molecular weight
- 193.67
Names & synonyms
alpha-Isopropyl-p-chlorophenylacetonitrileBenzeneacetonitrile, 4-chloro-alpha-(1-methylethyl)-Benzeneacetonitrile, 4-chloro-.alpha.-(1-methylethyl)-EINECS 217-935-7RefChem:5629652012-81-92-(4-Chlorophenyl)-3-methylbutanenitrile2-(4-Chlorophenyl)-3-methylbutyronitrile2-(p-Chlorophenyl)-3-methylbutyronitrileSCHEMBL2920989RBGSZIRWNWQDOK-UHFFFAOYSA-DTXSID70874179
Show more names
CPIN2-(4-Chlorophenyl)-isovaleronitrileP-Chlorophenyl-isopropylacetonitrileA-ISOPROPYL-4-CHLOROPHENYLACETONITRILEA-ISOPROPYL-4-CHLOROBENZENEACETONITRILEα-Isopropyl- Para Chloro Benzyl Cyanide2-(p-Chlorophenyl)-3-methyibutyronitrile3-methyl-2-(4-chlorophenyl)butyronitrile
CAA012814-Chloro-alpha-isopropylbenzyl cyanideAKOS006272614DB-1216792-(4-Chlorophenyl)-3-methylbutanenitrile #NS00045738EN300-211953BENZENEACETONITRILE, 4-CHLORO-.ALPHA.-(1-METHYLE
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 195
Experimental & physicochemical properties
LogP3.41
Physicochemical properties
- Boiling point
- 317.7 °C · 317.7°C (rough estimate)
- Density
- 1.1225 · 1.1225 (rough estimate)
- refractive index
- 1.61 · 1.6100 (estimate)
- storage temp.
- 2 · 2-8°C
- Henry's Law Constant
- 2.3 · 2.3×100 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- CAS DataBase Reference
- 2012 · 2012-81-9(CAS DataBase Reference)
- EPA Substance Registry System
- 4 · Benzeneacetonitrile, 4-chloro-.alpha.-(1-methylethyl)- (2012-81-9)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzeneacetonitrile, 4-chloro-.alpha.-(1-methylethyl)-: INACTIVE
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers16 total
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
Related reactions
2 records
Compound notes
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