5-fluoro-2-(trifluoromethyl)benzoic acid

• ChemBase ID: 7081
• Molecular Formular: C8H4F4O2
• Molecular Mass: 208.1097728
• Monoisotopic Mass: 208.01474225
• SMILES: OC(=O)c1c(C(F)(F)F)ccc(F)c1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C8H4F4O2/c9-4-1-2-6(8(10,11)12)5(3-4)7(13)14/h1-3H,(H,13,14)
• InChIKey: BRFNBGWEOKQIND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 5-fluoro-2-(trifluoromethyl)benzoic acid
• Synonyms: 5-Fluoro-2-(trifluoromethyl)benzoic acid; 5-Fluoro-2-(trifluoromethyl)benzoic acid; 2-Trifluoromethyl-5-fluorobenzoic acid; alpha,alpha,alpha,5-Tetrafluoro-o-toluic acid; 5-Fluoro-2-(trifluoromethyl)benzoic acid 98%; 5-氟-2-三氟甲基苯甲酸

Database IDs

• CAS Number: 654-99-9
• EC Number: 000-000-0
• MDL Number: MFCD00083521
• Beilstein Number: 2618195
• PubChem SID: 160970388; 24869057
• PubChem CID: 688294

CALCULATED PROPERTIES

• Acid pKa: 2.7989547
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.009581963
• LogD (pH = 7.4): -0.8427476
• Log P: 2.651379
• Molar Refractivity: 39.5043 cm^3
• Polarizability: 13.984247 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-81°C; 80-83 °C(lit.); 80-83°C; 80-83°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 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 - 455334

Packaging
1 g in glass bottle