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3- (3-Chlorophenyl) propionitrile

CAT: 0926-WAA64047-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0926-WAA64047-01Size:250 mg
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CAS Number
21640-47-1
MDL Number
MFCD06656684
Smiles
C1=CC (=CC (=C1) Cl) CCC#N
Molecular Formula
C9H8ClN
Molecular Weight
165.62 g/mol
Controlled
No

Chemical Information

3-(3-Chlorophenyl)propanenitrile
CAS Number21640-47-1
PubChem CID10464681
IUPAC Name3-(3-chlorophenyl)propanenitrile
Molecular FormulaC9H8ClN
Molecular Weight165.62
XLogP2.9
Topological Polar Surface Area23.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity158
SMILES
C1=CC(=CC(=C1)Cl)CCC#N
InChI
InChI=1S/C9H8ClN/c10-9-5-1-3-8(7-9)4-2-6-11/h1,3,5,7H,2,4H2
InChIKey
SIVZCEQMVXDAIM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(3-Chlorophenyl)propanenitrile
CAS: 21640-47-1
CID: 10464681
Formula: C9H8ClN
MW: 165.62
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight165.62
XLogP32.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass165.0345270
Monoisotopic Mass165.0345270
Topological Polar Surface Area23.8 Ų
Heavy Atom Count11
Formal Charge0
Complexity158
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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