4-(trifluoromethoxy)benzoic acid

• ChemBase ID: 9155
• Molecular Formular: C8H5F3O3
• Molecular Mass: 206.1187096
• Monoisotopic Mass: 206.01907868
• SMILES: c1c(ccc(c1)C(=O)O)OC(F)(F)F
• Canonical SMILES: OC(=O)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C8H5F3O3/c9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)
• InChIKey: RATSANVPHHXDCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethoxy)benzoic acid
• IUPAC Traditional name: 4-(trifluoromethoxy)benzoic acid
• Synonyms: p-Trifluoromethoxybenzoic acid; 4-(Trifluoromethoxy)benzoic acid; 4-(Trifluoromethoxy)benzoic acid 97%; 4-(Trifluoromethoxy)benzoic acid; 4-(三氟甲氧基)苯甲酸

Database IDs

• CAS Number: 330-12-1
• EC Number: 206-352-3
• MDL Number: MFCD00002541
• Beilstein Number: 977356
• PubChem SID: 24858185; 160972462
• PubChem CID: 67613

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.052724544
• Log P: 3.0619402
• Molar Refractivity: 36.3845 cm^3
• Polarizability: 14.839604 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.235177
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7764884

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C; 150-153°C; 150-154 °C(lit.); 150-154°C; 151-154°C
• Hydrophobicity(logP): 3.133

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: 95%; 96%; 97%
• Linear Formula: CF3OC6H4CO2H

DETAILS

Sigma Aldrich - 301396

Packaging
1 g in glass bottle