3-[4-(trifluoromethyl)phenyl]benzoic acid

• ChemBase ID: 66468
• Molecular Formular: C14H9F3O2
• Molecular Mass: 266.2152696
• Monoisotopic Mass: 266.05546419
• SMILES: c1(cc(ccc1)C(=O)O)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: OC(=O)c1cccc(c1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H9F3O2/c15-14(16,17)12-6-4-9(5-7-12)10-2-1-3-11(8-10)13(18)19/h1-8H,(H,18,19)
• InChIKey: BJKGBAVGLRYCTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(trifluoromethyl)phenyl]benzoic acid
• IUPAC Traditional name: 3-[4-(trifluoromethyl)phenyl]benzoic acid
• Synonyms: 4'-Trifluoromethyl-biphenyl-3-carboxylic acid; 4'-Trifluoromethyl [1,1'-biphenyl]-3-carboxylic acid; 4'-(Trifluoromethyl)-[1,1'-biphenyl]-3-carboxylic acid; 4'-(Trifluoromethyl)biphenyl-3-carboxylic acid

Database IDs

• CAS Number: 199528-28-4
• MDL Number: MFCD03424604
• PubChem SID: 162032206
• PubChem CID: 2782718

CALCULATED PROPERTIES

• Acid pKa: 3.99867
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.645144
• LogD (pH = 7.4): 0.9960703
• Log P: 4.1559024
• Molar Refractivity: 64.4241 cm^3
• Polarizability: 24.590275 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95+%; 97%