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1255099-42-3 | Benzoic acid, 3-(cyanomethyl)-2-methoxy-, methyl ester
CAS No: 1255099-42-3 Catalog No: AG000NSG MDL No:
Product Description
Catalog Number:
AG000NSG
Chemical Name:
Benzoic acid, 3-(cyanomethyl)-2-methoxy-, methyl ester
CAS Number:
1255099-42-3
Molecular Formula:
C11H11NO3
Molecular Weight:
205.2099
IUPAC Name:
methyl 3-(cyanomethyl)-2-methoxybenzoate
InChI:
InChI=1S/C11H11NO3/c1-14-10-8(6-7-12)4-3-5-9(10)11(13)15-2/h3-5H,6H2,1-2H3
InChI Key:
MQECMPXMTFYSNV-UHFFFAOYSA-N
SMILES:
N#CCc1cccc(c1OC)C(=O)OC
Properties
Complexity:
268
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
205.074g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
205.213g/mol
Monoisotopic Mass:
205.074g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
59.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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