3-fluoro-4-(trifluoromethyl)benzoic acid

• ChemBase ID: 7419
• Molecular Formular: C8H4F4O2
• Molecular Mass: 208.1097728
• Monoisotopic Mass: 208.01474225
• SMILES: OC(=O)c1cc(F)c(C(F)(F)F)cc1
• Canonical SMILES: OC(=O)c1ccc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C8H4F4O2/c9-6-3-4(7(13)14)1-2-5(6)8(10,11)12/h1-3H,(H,13,14)
• InChIKey: HRIHSNPFVGMAKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 3-fluoro-4-(trifluoromethyl)benzoic acid
• Synonyms: 3-Fluoro-4-(trifluoromethyl)benzoic acid 98%; alpha,alpha,alpha,3-Tetrafluoro-p-toluic acid; 3-Fluoro-4-(trifluoromethyl)benzoic acid; 3-Fluoro-4-(trifluoromethyl)benzoic acid; 3-氟-4-(三氟甲基)苯甲酸; 3-氟-4-三氟甲基苯甲酸

Database IDs

• CAS Number: 115754-21-7
• EC Number: 000-000-0
• MDL Number: MFCD00236279
• PubChem SID: 24869053; 160970726
• PubChem CID: 688293

CALCULATED PROPERTIES

• Acid pKa: 3.7303853
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.88192946
• LogD (pH = 7.4): -0.6415961
• Log P: 2.651379
• Molar Refractivity: 39.5043 cm^3
• Polarizability: 13.982788 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-176°C; 173-179°C; 174-176°C; 174-179 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• 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%; 97+%; 98%
• Linear Formula: FC6H3(CF3)CO2H

DETAILS

Sigma Aldrich - 455318

Packaging
1 g in glass bottle