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2-Phenylbutanenitrile

CAT: 1299-RG-P080530-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RG-P080530-01Size:10 mg
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CAS Number
769-68-6
Synonyms
2-phenylbutanenitrile
Molecular Formula
C10H11N
Molecular Weight
145.2
Target Alternative Name
Indobufen
Product Name Synonym
2-phenylbutanenitrile

Chemical Information

Benzeneacetonitrile, alpha-ethyl-
CAS Number769-68-6
PubChem CID95334
IUPAC Name2-phenylbutanenitrile
Molecular FormulaC10H11N
Molecular Weight145.20
XLogP2.5
Topological Polar Surface Area23.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity148
SMILES
CCC(C#N)C1=CC=CC=C1
InChI
InChI=1S/C10H11N/c1-2-9(8-11)10-6-4-3-5-7-10/h3-7,9H,2H2,1H3
InChIKey
IZPUPXNVRNBDSW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Benzeneacetonitrile, alpha-ethyl-
CAS: 769-68-6
CID: 95334
Formula: C10H11N
MW: 145.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight145.20
XLogP32.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass145.089149355
Monoisotopic Mass145.089149355
Topological Polar Surface Area23.8 Ų
Heavy Atom Count11
Formal Charge0
Complexity148
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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OR2353-012-Phenylbutanenitrile
OR93006-012-Ethyl-2-phenylbutanenitrile
TRC-M327175-5G3-Methyl-2-phenylbutanenitrile
XCA60001-012-Chloro-3-phenylbutanenitrile
OR10236864-Phenylbutanenitrile
XFA28834-012-Bromo-4-phenylbutanenitrile
TQB98605-012-Bromo-3-phenylbutanenitrile
PJD57083-013,3-Difluoro-2-phenylbutanenitrile
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