2-(trifluoromethyl)benzoic acid

• ChemBase ID: 9293
• Molecular Formular: C8H5F3O2
• Molecular Mass: 190.1193096
• Monoisotopic Mass: 190.02416406
• SMILES: c1(c(cccc1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C8H5F3O2/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)
• InChIKey: FBRJYBGLCHWYOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 2-trifluoromethylbenzoic acid; 2-(trifluoromethyl)benzoic acid
• Synonyms: 2-(Trifluoromethyl)benzoic acid; alpha,alpha,alpha-Trifluoro-o-toluic acid; 2-Carboxybenzotrifluoride; 2-(Trifluoromethyl)benzoic acid 98%; o-Trifluoromethylbenzoic acid; o-CARBOXYBENZOTRIFLUORIDE; α,α,α-Trifluoro-o-toluic acid; 2-(Trifluoromethyl)benzoic acid; α,α,α-三氟邻甲苯酸; 邻三甲基苯甲酸; 2-(三氟甲基)苯甲酸

Database IDs

• CAS Number: 433-97-6
• EC Number: 207-093-9
• MDL Number: MFCD00002476
• Beilstein Number: 976984
• PubChem SID: 24851804; 160972600
• PubChem CID: 9899

CALCULATED PROPERTIES

• Acid pKa: 3.1202734
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.15686612
• LogD (pH = 7.4): -0.94977045
• Log P: 2.5086772
• Molar Refractivity: 39.2879 cm^3
• Polarizability: 14.032643 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-110 °C(lit.); 107-110°C; 108-110°C; 109-113°C
• Boiling Point: 247 °C/753 mmHg(lit.); 247°C/753mm; 247-254°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-36; 26-37; S:20-25-26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; 98+%
• Linear Formula: CF3C6H4CO2H

DETAILS

MP Biomedicals - 05207797

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 196886

Packaging
5 g in glass bottle