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1261911-36-7 | [1,1'-Biphenyl]-3-carboxylic acid, 4'-methoxy-5-nitro-3'-(trifluoromethyl)-
CAS No: 1261911-36-7 Catalog No: AG000S57 MDL No:MFCD18322826
Product Description
Catalog Number:
AG000S57
Chemical Name:
[1,1'-Biphenyl]-3-carboxylic acid, 4'-methoxy-5-nitro-3'-(trifluoromethyl)-
CAS Number:
1261911-36-7
Molecular Formula:
C15H10F3NO5
Molecular Weight:
341.2388
MDL Number:
MFCD18322826
IUPAC Name:
3-[4-methoxy-3-(trifluoromethyl)phenyl]-5-nitrobenzoic acid
InChI:
InChI=1S/C15H10F3NO5/c1-24-13-3-2-8(7-12(13)15(16,17)18)9-4-10(14(20)21)6-11(5-9)19(22)23/h2-7H,1H3,(H,20,21)
InChI Key:
MTDJGXASNFJIEW-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1C(F)(F)F)c1cc(cc(c1)C(=O)O)[N+](=O)[O-]
Properties
Complexity:
479
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
341.051g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
341.242g/mol
Monoisotopic Mass:
341.051g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
92.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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