3-(trifluoromethyl)benzoic acid

• ChemBase ID: 9292
• Molecular Formular: C8H5F3O2
• Molecular Mass: 190.1193096
• Monoisotopic Mass: 190.02416406
• SMILES: c1cc(C(=O)O)cc(c1)C(F)(F)F
• Canonical SMILES: OC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)
• InChIKey: FQXQBFUUVCDIRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: M-trifluoromethylbenzoic acid; 3-trifluoromethyl-benzoic acid
• Synonyms: alpha,alpha,alpha-Trifluoro-m-toluic acid; m-Trifluoromethylbenzoic acid; α,α,α-Trifluoro-m-toluic acid; 3-(Trifluoromethyl)benzoic acid; 3-Carboxybenzotrifluoride; 3-(Trifluoromethyl)benzoic acid 98%; 3-(Trifluoromethyl)benzoic acid; 3-(Trifluoromethyl)benzoic acid; m-CARBOXYBENZOTRIFLUORIDE; α,α,α-三氟间甲苯酸; 间三氟甲基苯甲酸; 3-(三氟甲基)苯甲酸

Database IDs

• CAS Number: 454-92-2
• EC Number: 207-230-2
• MDL Number: MFCD00002519
• Beilstein Number: 2049239
• PubChem SID: 24889560; 24851315; 160972599
• PubChem CID: 9963

CALCULATED PROPERTIES

• Acid pKa: 3.9414392
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.94289726
• LogD (pH = 7.4): -0.68301255
• Log P: 2.5086772
• Molar Refractivity: 39.2879 cm^3
• Polarizability: 14.031631 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-106 °C; 103-107°C; 103-107°C; 104-106 °C(lit.); 105-106°C
• Boiling Point: 237-240°C; 237-240°C; 238.5 °C/775 mmHg(lit.); 238.5°C/775mm

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; 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: ≥98.0% (T); 97%; 98%; 98+%; 99%
• Grade: purum
• Linear Formula: CF3C6H4CO2H

DETAILS

MP Biomedicals - 05207798

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 188344

Packaging
10 g in glass bottle