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Home > Fluorides > 1314971-48-6
1314971-48-6 | Benzoic acid, 3-cyano-2,6-difluoro-
CAS No: 1314971-48-6 Catalog No: AG000WB4 MDL No:MFCD09907851
Product Description
Catalog Number:
AG000WB4
Chemical Name:
Benzoic acid, 3-cyano-2,6-difluoro-
CAS Number:
1314971-48-6
Molecular Formula:
C8H3F2NO2
Molecular Weight:
183.1117
MDL Number:
MFCD09907851
IUPAC Name:
3-cyano-2,6-difluorobenzoic acid
InChI:
InChI=1S/C8H3F2NO2/c9-5-2-1-4(3-11)7(10)6(5)8(12)13/h1-2H,(H,12,13)
InChI Key:
OJCKPWOBQFQMAA-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(c(c1F)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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