3-(3-carboxyphenyl)-5-(trifluoromethyl)benzoic acid

• ChemBase ID: 292227
• Molecular Formular: C15H9F3O4
• Molecular Mass: 310.2247696
• Monoisotopic Mass: 310.04529343
• SMILES: O=C(c1cc(c2cc(C(F)(F)F)cc(C(=O)O)c2)ccc1)O
• Canonical SMILES: OC(=O)c1cccc(c1)c1cc(cc(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C15H9F3O4/c16-15(17,18)12-6-10(5-11(7-12)14(21)22)8-2-1-3-9(4-8)13(19)20/h1-7H,(H,19,20)(H,21,22)
• InChIKey: JWRDOJUKPATJKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-carboxyphenyl)-5-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 3-(3-carboxyphenyl)-5-(trifluoromethyl)benzoic acid
• Synonyms: 5-(Trifluoromethyl)-[1,1'-biphenyl]-3,3'-dicarboxylic acid

Database IDs

• CAS Number: 1261930-96-4
• MDL Number: MFCD18320267
• PubChem SID: 180677758
• PubChem CID: 53226178

CALCULATED PROPERTIES

• Acid pKa: 3.6250422
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6624469
• LogD (pH = 7.4): -2.5780222
• Log P: 3.8134854
• Molar Refractivity: 71.6803 cm^3
• Polarizability: 27.060959 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%