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25978-68-1 | Benzoic acid, 4-cyano-3-methyl-, methyl ester
CAS No: 25978-68-1 Catalog No: AG002R94 MDL No:MFCD11655969
Product Description
Catalog Number:
AG002R94
Chemical Name:
Benzoic acid, 4-cyano-3-methyl-, methyl ester
CAS Number:
25978-68-1
Molecular Formula:
C10H9NO2
Molecular Weight:
175.1840
MDL Number:
MFCD11655969
IUPAC Name:
methyl 4-cyano-3-methylbenzoate
InChI:
InChI=1S/C10H9NO2/c1-7-5-8(10(12)13-2)3-4-9(7)6-11/h3-5H,1-2H3
InChI Key:
LIXWSMOADOOTOR-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(c(c1)C)C#N
Properties
Complexity:
241
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
175.063g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
175.187g/mol
Monoisotopic Mass:
175.063g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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