2-fluoro-6-(trifluoromethyl)benzoic acid

• ChemBase ID: 7634
• Molecular Formular: C8H4F4O2
• Molecular Mass: 208.1097728
• Monoisotopic Mass: 208.01474225
• SMILES: OC(=O)c1c(F)cccc1C(F)(F)F
• Canonical SMILES: OC(=O)c1c(F)cccc1C(F)(F)F
• InChI: InChI=1S/C8H4F4O2/c9-5-3-1-2-4(8(10,11)12)6(5)7(13)14/h1-3H,(H,13,14)
• InChIKey: LNARMXLVVGHCRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 2-fluoro-6-(trifluoromethyl)benzoic acid
• Synonyms: 2-Fluoro-6-(trifluoromethyl)benzoic acid; 2-Fluoro-6-(trifluoromethyl)benzoic acid 98%; 2-Fluoro-6-(trifluoromethyl)benzoic acid; alpha,alpha,alpha,6-Tetrafluoro-o-toluic acid; 2-氟-6-(三氟甲基)苯甲酸

Database IDs

• CAS Number: 32890-94-1
• MDL Number: MFCD00040981
• Beilstein Number: 2112882
• PubChem SID: 24859916; 160970941
• PubChem CID: 688123

CALCULATED PROPERTIES

• Acid pKa: 2.3357234
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.35745525
• LogD (pH = 7.4): -0.86559784
• Log P: 2.651379
• Molar Refractivity: 39.5043 cm^3
• Polarizability: 13.985343 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-88°C; 85-87 °C(lit.); 85-87°C; 88-89°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 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%; 99%
• Linear Formula: FC6H3(CF3)CO2H

DETAILS

Sigma Aldrich - 330809

Packaging
5 g in glass bottle