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5-Acetyl-2-methylbenzonitrile

CAT: 0127-OR1092274Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
40180-77-6
MDL Number
MFCD11934420
Smiles
C (#N) c1cc (C (=O) C) ccc1C

Chemical Information

5-Acetyl-2-methylbenzonitrile
CAS Number40180-77-6
PubChem CID18388865
IUPAC Name5-acetyl-2-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=C(C=C1)C(=O)C)C#N
InChI
InChI=1S/C10H9NO/c1-7-3-4-9(8(2)12)5-10(7)6-11/h3-5H,1-2H3
InChIKey
HWBOVVUCRUBWIV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Acetyl-2-methylbenzonitrile
CAS: 40180-77-6
CID: 18388865
Formula: C10H9NO
MW: 159.18
Interactive 3D Structure
Loading 3D structure...
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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Alternative Products

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NHA98417-015- (Chloromethyl) -2-methylbenzonitrile
1595962-Fluoro-5-methylbenzonitrile
sc-2269435-Chloro-2-methylbenzonitrile
sc-2269055-Amino-2-methylbenzonitrile
FC67380-012-Chloro-5-methylbenzonitrile
BMB22560-012-Isocyanato-5-methylbenzonitrile
436497-015-Fluoro-2-methylbenzonitrile
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sc-2299102-Amino-5-methylbenzonitrile
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