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1001055-67-9

1001055-67-9 | Benzoic acid, 4-cyano-3,5-dimethyl-, methyl ester

CAS No: 1001055-67-9 Catalog No: AG0000YF MDL No:MFCD14706413

Product Description

Catalog Number:
AG0000YF
Chemical Name:
Benzoic acid, 4-cyano-3,5-dimethyl-, methyl ester
CAS Number:
1001055-67-9
Molecular Formula:
C11H11NO2
Molecular Weight:
189.2105
MDL Number:
MFCD14706413
IUPAC Name:
methyl 4-cyano-3,5-dimethylbenzoate
InChI:
InChI=1S/C11H11NO2/c1-7-4-9(11(13)14-3)5-8(2)10(7)6-12/h4-5H,1-3H3
InChI Key:
NBYYSQWCZUFTBE-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(C)c(c(c1)C)C#N

Properties

Complexity:
254  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
189.079g/mol
Formal Charge:
0
Heavy Atom Count:
14  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
189.214g/mol
Monoisotopic Mass:
189.079g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2  

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