4-[2-(4-carboxy-3-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-nitrobenzoic acid

• ChemBase ID: 94686
• Molecular Formular: C17H8F6N2O8
• Molecular Mass: 482.2444392
• Monoisotopic Mass: 482.01848455
• SMILES: O=C(c1ccc(cc1[N+](=O)[O-])C(c1ccc(c(c1)[N+](=O)[O-])C(=O)O)(C(F)(F)F)C(F)(F)F)O
• Canonical 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
• 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)
• InChIKey: HTFPTCABXGMXOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-carboxy-3-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-nitrobenzoic acid
• IUPAC Traditional name: 4-[2-(4-carboxy-3-nitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-nitrobenzoic acid
• Synonyms: 2,2-Bis(4-carboxy-3-nitrophenyl)hexafluoropropane 98%

Database IDs

• CAS Number: 115873-09-1
• MDL Number: MFCD03412178
• PubChem SID: 162081340
• PubChem CID: 14029052

CALCULATED PROPERTIES

• Acid pKa: 1.6962152
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.8531345
• LogD (pH = 7.4): -2.4712656
• Log P: 4.5760946
• Molar Refractivity: 106.3401 cm^3
• Polarizability: 33.473564 Å^3
• Polar Surface Area: 166.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant