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Home > Fluorides > 1214328-90-1
1214328-90-1 | Benzoic acid, 5-nitro-2-(trifluoromethyl)-, methyl ester
CAS No: 1214328-90-1 Catalog No: AG0014SN MDL No:MFCD14698084
Product Description
Catalog Number:
AG0014SN
Chemical Name:
Benzoic acid, 5-nitro-2-(trifluoromethyl)-, methyl ester
CAS Number:
1214328-90-1
Molecular Formula:
C9H6F3NO4
Molecular Weight:
249.1434
MDL Number:
MFCD14698084
IUPAC Name:
methyl 5-nitro-2-(trifluoromethyl)benzoate
InChI:
InChI=1S/C9H6F3NO4/c1-17-8(14)6-4-5(13(15)16)2-3-7(6)9(10,11)12/h2-4H,1H3
InChI Key:
UXZDZQOOXZOOKV-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(ccc1C(F)(F)F)[N+](=O)[O-]
Properties
Complexity:
312
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
249.025g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
249.145g/mol
Monoisotopic Mass:
249.025g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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