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6136-68-1 | 3-Acetylbenzonitrile
CAS No: 6136-68-1 Catalog No: AG003ITF MDL No:MFCD00001806
Product Description
Catalog Number:
AG003ITF
Chemical Name:
3-Acetylbenzonitrile
CAS Number:
6136-68-1
Molecular Formula:
C9H7NO
Molecular Weight:
145.1580
MDL Number:
MFCD00001806
IUPAC Name:
3-acetylbenzonitrile
InChI:
InChI=1S/C9H7NO/c1-7(11)9-4-2-3-8(5-9)6-10/h2-5H,1H3
InChI Key:
SBCFGFDAZCTSRH-UHFFFAOYSA-N
SMILES:
N#Cc1cccc(c1)C(=O)C
EC Number:
228-110-6
UNII:
TSJ72034P9
NSC Number:
210360
Properties
Complexity:
201
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
145.053g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
145.161g/mol
Monoisotopic Mass:
145.053g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
40.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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