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126179-78-0 | Benzoic acid, 3-(4-pyridinyl)-, methyl ester
CAS No: 126179-78-0 Catalog No: AG000S0Q MDL No:MFCD06801939
Product Description
Catalog Number:
AG000S0Q
Chemical Name:
Benzoic acid, 3-(4-pyridinyl)-, methyl ester
CAS Number:
126179-78-0
Molecular Formula:
C13H11NO2
Molecular Weight:
213.2319
MDL Number:
MFCD06801939
IUPAC Name:
methyl 3-pyridin-4-ylbenzoate
InChI:
InChI=1S/C13H11NO2/c1-16-13(15)12-4-2-3-11(9-12)10-5-7-14-8-6-10/h2-9H,1H3
InChI Key:
OURDGCXMAZZEBC-UHFFFAOYSA-N
SMILES:
COC(=O)c1cccc(c1)c1ccncc1
Properties
Complexity:
236
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
213.079g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
213.236g/mol
Monoisotopic Mass:
213.079g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
39.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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