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4-Cyano-2-methylacetophenone

CAT: 0127-OR345355Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0127-OR345355Size:1 Each
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CAS Number
496848-58-9
MDL Number
MFCD11044851
Purity
=95%
Smiles
CC(=O)c1ccc(cc1C)C#N

Chemical Information

4-Acetyl-3-methylbenzonitrile
CAS Number496848-58-9
PubChem CID11389543
IUPAC Name4-acetyl-3-methylbenzonitrile
Molecular FormulaC10H9NO
Molecular Weight159.18
XLogP1.7
Topological Polar Surface Area40.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count12
Formal Charge0
Complexity225
SMILES
CC1=C(C=CC(=C1)C#N)C(=O)C
InChI
InChI=1S/C10H9NO/c1-7-5-9(6-11)3-4-10(7)8(2)12/h3-5H,1-2H3
InChIKey
DTUONBOOEDSKPB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Acetyl-3-methylbenzonitrile
CAS: 496848-58-9
CID: 11389543
Formula: C10H9NO
MW: 159.18
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight159.18
XLogP31.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass159.068413911
Monoisotopic Mass159.068413911
Topological Polar Surface Area40.9 Ų
Heavy Atom Count12
Formal Charge0
Complexity225
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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