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2-Methylbenzylcyanide

CAT: 0926-FM03624Size: 0.25 kgDry Ice: NoHazardous: No
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CAT#:0926-FM03624Size:0.25 kg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
22364-68-7
Synonyms
O-Tolylacetonitrile; o-Xylyl cyanide
MDL Number
MFCD00001904
Smiles
CC1=CC=CC=C1CC#N
Molecular Formula
C9H9N
Molecular Weight
131.17 g/mol
Controlled
No

Chemical Information

2-(o-Tolyl)acetonitrile

(2-methylphenyl)acetonitrile is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 2-methylphenyl group. It is functionally related to an acetonitrile.

CAS Number22364-68-7
PubChem CID31155
IUPAC Name2-(2-methylphenyl)acetonitrile
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
Complexity142
SMILES
CC1=CC=CC=C1CC#N
InChI
InChI=1S/C9H9N/c1-8-4-2-3-5-9(8)6-7-10/h2-5H,6H2,1H3
InChIKey
WMGVPDQNPUQRND-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(o-Tolyl)acetonitrile
CAS: 22364-68-7
CID: 31155
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
Complexity142
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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