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2-Chlorobenzonitrile

CAT: 0572-TRC-C367330-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-C367330-1GSize:1 g
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CAS Number
873-32-5
Synonyms
2-Chlorobenzonitrile; Benzonitrile, o-chloro- (7CI,8CI); 2-Chlorobenzonitrile; 1-Chloro-2-cyanobenzene; 2-Chlorophenyl cyanide; 2-Cyanochlorobenzene; 2-Cyanostyrene; NSC 8438; o-Chlorobenzonitrile; o-Chlorocyanobenzene; o-Cyanochlorobenzene
Hazard Statement
Harmful if swallowed
Purity
>95% (GC)
Smiles
Clc1ccccc1C#N
Molecular Formula
C7 H4 Cl N
Molecular Weight
137.57
InChI
InChI=1S/C7H4ClN/c8-7-4-2-1-3-6(7)5-9/h1-4H
Additionnal Information
IUPAC name: 2-chlorobenzonitrile
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

2-Chlorobenzonitrile

structure in first source

CAS Number873-32-5
PubChem CID13391
IUPAC Name2-chlorobenzonitrile
Molecular FormulaC7H4ClN
Molecular Weight137.56
XLogP2
Topological Polar Surface Area23.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count9
Formal Charge0
Complexity135
SMILES
C1=CC=C(C(=C1)C#N)Cl
InChI
InChI=1S/C7H4ClN/c8-7-4-2-1-3-6(7)5-9/h1-4H
InChIKey
NHWQMJMIYICNBP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Chlorobenzonitrile
CAS: 873-32-5
CID: 13391
Formula: C7H4ClN
MW: 137.56
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight137.56
XLogP32
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass137.0032268
Monoisotopic Mass137.0032268
Topological Polar Surface Area23.8 Ų
Heavy Atom Count9
Formal Charge0
Complexity135
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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