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Home > Fluorides > 1227502-36-4
1227502-36-4 | Benzoic acid, 4-cyano-3-(trifluoromethyl)-
CAS No: 1227502-36-4 Catalog No: AG000J9Y MDL No:
Product Description
Catalog Number:
AG000J9Y
Chemical Name:
Benzoic acid, 4-cyano-3-(trifluoromethyl)-
CAS Number:
1227502-36-4
Molecular Formula:
C9H4F3NO2
Molecular Weight:
215.1288
IUPAC Name:
4-cyano-3-(trifluoromethyl)benzoic acid
InChI:
InChI=1S/C9H4F3NO2/c10-9(11,12)7-3-5(8(14)15)1-2-6(7)4-13/h1-3H,(H,14,15)
InChI Key:
MLKHYEZBRDXLEK-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1C(F)(F)F)C(=O)O
Properties
Complexity:
304
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
215.019g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
215.131g/mol
Monoisotopic Mass:
215.019g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
61.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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