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1261453-50-2 | Benzoic acid, 3-cyano-2-fluoro-, methyl ester
CAS No: 1261453-50-2 Catalog No: AG000RR8 MDL No:
Product Description
Catalog Number:
AG000RR8
Chemical Name:
Benzoic acid, 3-cyano-2-fluoro-, methyl ester
CAS Number:
1261453-50-2
Molecular Formula:
C9H6FNO2
Molecular Weight:
179.1478
IUPAC Name:
methyl 3-cyano-2-fluorobenzoate
InChI:
InChI=1S/C9H6FNO2/c1-13-9(12)7-4-2-3-6(5-11)8(7)10/h2-4H,1H3
InChI Key:
PZSUQLDWCGDHNO-UHFFFAOYSA-N
SMILES:
COC(=O)c1cccc(c1F)C#N
Properties
Complexity:
245
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
179.038g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
179.15g/mol
Monoisotopic Mass:
179.038g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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