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115873-09-1 | Benzoic acid, 4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis[2-nitro- (9CI)
CAS No: 115873-09-1 Catalog No: AG000H0F MDL No:MFCD03412178
Product Description
Catalog Number:
AG000H0F
Chemical Name:
Benzoic acid, 4,4'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis[2-nitro- (9CI)
CAS Number:
115873-09-1
Molecular Formula:
C17H8F6N2O8
Molecular Weight:
482.2444
MDL Number:
MFCD03412178
IUPAC Name:
4-[2-(4-carboxy-3-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-nitrobenzoic acid
InChI:
InChI=1S/C17H8F6N2O8/c18-16(19,20)15(17(21,22)23,7-1-3-9(13(26)27)11(5-7)24(30)31)8-2-4-10(14(28)29)12(6-8)25(32)33/h1-6H,(H,26,27)(H,28,29)
InChI Key:
HTFPTCABXGMXOB-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(ccc1C(=O)O)C(C(F)(F)F)(C(F)(F)F)c1ccc(c(c1)[N+](=O)[O-])C(=O)O
Properties
Complexity:
739
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
482.018g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
482.247g/mol
Monoisotopic Mass:
482.018g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
166A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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