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2-Phenylpropionitrile

CAT: 0572-TRC-P336200-25GSize: 25 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-P336200-25GSize:25 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1823-91-2
Synonyms
alpha-Methyl-benzeneacetonitrile; Hydratroponitrile; (+/-)-alpha-Methylbenzeneacetonitrile; NSC 11264; NSC 37485; dl-2-Phenylpropionitrile; dl-alpha-Phenylethyl Isocyanide; alpha-Cyanoethylbenzene; alpha-Methylbenzeneacetonitrile; alpha-Methylbenzyl Cyanide; alpha-Methylphenylacetonitrile; alpha-Phenylethyl Cyanide;
Hazard Statement
No Data Available
Smiles
CC(C#N)c1ccccc1
Molecular Formula
C9H9N
Molecular Weight
131.17
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

2-Phenylpropionitrile
CAS Number1823-91-2
PubChem CID15761
IUPAC Name2-phenylpropanenitrile
Molecular FormulaC9H9N
Molecular Weight131.17
XLogP2.1
Topological Polar Surface Area23.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count10
Formal Charge0
Complexity136
SMILES
CC(C#N)C1=CC=CC=C1
InChI
InChI=1S/C9H9N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,1H3
InChIKey
NVAOLENBKNECGF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Phenylpropionitrile
CAS: 1823-91-2
CID: 15761
Formula: C9H9N
MW: 131.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight131.17
XLogP32.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass131.073499291
Monoisotopic Mass131.073499291
Topological Polar Surface Area23.8 Ų
Heavy Atom Count10
Formal Charge0
Complexity136
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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