2-[4-(trifluoromethyl)phenyl]benzoic acid

• ChemBase ID: 12163
• Molecular Formular: C14H9F3O2
• Molecular Mass: 266.2152696
• Monoisotopic Mass: 266.05546419
• SMILES: OC(=O)c1ccccc1c1ccc(cc1)C(F)(F)F
• Canonical SMILES: OC(=O)c1ccccc1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H9F3O2/c15-14(16,17)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13(18)19/h1-8H,(H,18,19)
• InChIKey: IQOMYCGTGFGDFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethyl)phenyl]benzoic acid
• IUPAC Traditional name: xenalipin
• Synonyms: 4-(2-Carboxyphenyl)benzotrifluoride; 4-(Trifluoromethyl)-[1,1'-biphenyl]-2-carboxylic acid; 4-(Trifluoromethyl)-2'-biphenylcarboxylic acid; 4′-(Trifluoromethyl)-2-biphenylcarboxylic acid; 4-(4-Trifluorophenyl)benzoic acid; 4'-(Trifluoromethyl)biphenyl-2-carboxylic acid; 4′-(三氟甲基)-2-联苯甲酸; 4'-三氟甲基-联苯-2-甲酸

Database IDs

• CAS Number: 84392-17-6
• EC Number: 000-000-0
• MDL Number: MFCD00075353
• Beilstein Number: 7577560
• PubChem SID: 160975470; 24861401
• PubChem CID: 55251

CALCULATED PROPERTIES

• Acid pKa: 3.6803792
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3381414
• LogD (pH = 7.4): 0.8426306
• Log P: 4.1559024
• Molar Refractivity: 64.4241 cm^3
• Polarizability: 24.594795 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-170°C; 167-170°C; 169-171 °C(lit.); 169-171°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: CF3C6H4C6H4CO2H

DETAILS

Sigma Aldrich - 346357

Packaging
1, 5 g in glass bottle