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Home > Fluorides > 1149388-51-1
1149388-51-1 | Benzoic acid, 4-cyano-2-fluoro-5-nitro-, methyl ester
CAS No: 1149388-51-1 Catalog No: AG000FGX MDL No:MFCD26390065
Product Description
Catalog Number:
AG000FGX
Chemical Name:
Benzoic acid, 4-cyano-2-fluoro-5-nitro-, methyl ester
CAS Number:
1149388-51-1
Molecular Formula:
C9H5FN2O4
Molecular Weight:
224.1454
MDL Number:
MFCD26390065
IUPAC Name:
methyl 4-cyano-2-fluoro-5-nitrobenzoate
InChI:
InChI=1S/C9H5FN2O4/c1-16-9(13)6-3-8(12(14)15)5(4-11)2-7(6)10/h2-3H,1H3
InChI Key:
BWXKIOJKNHOIID-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc([N+](=O)[O-])c(cc1F)C#N
Properties
Complexity:
345
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
224.023g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
224.147g/mol
Monoisotopic Mass:
224.023g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
95.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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