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145498-86-8 | Benzoic acid, 2-(cyanomethyl)-3-methoxy-, methyl ester
CAS No: 145498-86-8 Catalog No: AG001D3X MDL No:MFCD22199644
Product Description
Catalog Number:
AG001D3X
Chemical Name:
Benzoic acid, 2-(cyanomethyl)-3-methoxy-, methyl ester
CAS Number:
145498-86-8
Molecular Formula:
C11H11NO3
Molecular Weight:
205.2099
MDL Number:
MFCD22199644
IUPAC Name:
methyl 2-(cyanomethyl)-3-methoxybenzoate
InChI:
InChI=1S/C11H11NO3/c1-14-10-5-3-4-9(11(13)15-2)8(10)6-7-12/h3-5H,6H2,1-2H3
InChI Key:
DAWBZAJVUJBYMZ-UHFFFAOYSA-N
SMILES:
N#CCc1c(OC)cccc1C(=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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