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Home > Fluorides > 1227581-78-3
1227581-78-3 | Benzoic acid, 2-nitro-3-(trifluoromethyl)-
CAS No: 1227581-78-3 Catalog No: AG000JCW MDL No:
Product Description
Catalog Number:
AG000JCW
Chemical Name:
Benzoic acid, 2-nitro-3-(trifluoromethyl)-
CAS Number:
1227581-78-3
Molecular Formula:
C8H4F3NO4
Molecular Weight:
235.1169
IUPAC Name:
2-nitro-3-(trifluoromethyl)benzoic acid
InChI:
InChI=1S/C8H4F3NO4/c9-8(10,11)5-3-1-2-4(7(13)14)6(5)12(15)16/h1-3H,(H,13,14)
InChI Key:
SNRKODPBDWWCNL-UHFFFAOYSA-N
SMILES:
OC(=O)c1cccc(c1[N+](=O)[O-])C(F)(F)F
Properties
Complexity:
299
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
235.009g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
235.118g/mol
Monoisotopic Mass:
235.009g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
83.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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