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Home > Fluorides > 1227266-94-5
1227266-94-5 | Benzoic acid, 5-cyano-2,3-difluoro-
CAS No: 1227266-94-5 Catalog No: AG000J26 MDL No:
Product Description
Catalog Number:
AG000J26
Chemical Name:
Benzoic acid, 5-cyano-2,3-difluoro-
CAS Number:
1227266-94-5
Molecular Formula:
C8H3F2NO2
Molecular Weight:
183.1117
IUPAC Name:
5-cyano-2,3-difluorobenzoic acid
InChI:
InChI=1S/C8H3F2NO2/c9-6-2-4(3-11)1-5(7(6)10)8(12)13/h1-2H,(H,12,13)
InChI Key:
OQJOODYICGJDIE-UHFFFAOYSA-N
SMILES:
N#Cc1cc(F)c(c(c1)C(=O)O)F
Properties
Complexity:
260
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
183.013g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
183.114g/mol
Monoisotopic Mass:
183.013g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
61.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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