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25978-74-9 | Benzoic acid, 3-cyano-4-methoxy-, methyl ester
CAS No: 25978-74-9 Catalog No: AG002R93 MDL No:MFCD00052930
Product Description
Catalog Number:
AG002R93
Chemical Name:
Benzoic acid, 3-cyano-4-methoxy-, methyl ester
CAS Number:
25978-74-9
Molecular Formula:
C10H9NO3
Molecular Weight:
191.1834
MDL Number:
MFCD00052930
IUPAC Name:
methyl 3-cyano-4-methoxybenzoate
InChI:
InChI=1S/C10H9NO3/c1-13-9-4-3-7(10(12)14-2)5-8(9)6-11/h3-5H,1-2H3
InChI Key:
RYJSFYBJYKFNCF-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(c(c1)C#N)OC
Properties
Complexity:
255
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
191.058g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
191.186g/mol
Monoisotopic Mass:
191.058g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
59.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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