2-fluoro-3-(trifluoromethyl)benzoic acid

• ChemBase ID: 7300
• Molecular Formular: C8H4F4O2
• Molecular Mass: 208.1097728
• Monoisotopic Mass: 208.01474225
• SMILES: c1cc(c(c(c1)C(=O)O)F)C(F)(F)F
• Canonical SMILES: OC(=O)c1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C8H4F4O2/c9-6-4(7(13)14)2-1-3-5(6)8(10,11)12/h1-3H,(H,13,14)
• InChIKey: XVEAMDNSCPPPCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-3-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 2-fluoro-3-(trifluoromethyl)benzoic acid
• Synonyms: alpha,alpha,alpha,2-Tetrafluoro-m-toluic acid; 2-Fluoro-3-trifluoromethylbenzoic acid; 2-Fluoro-3-(trifluoromethyl)benzoic acid; 2-Fluoro-3-(trifluoromethyl)benzoic acid; 3-Carboxy-2-fluorobenzotrifluoride; 2-Fluoro-3-(trifluoromethyl)benzoic acid 98%; 2-氟-3-(三氟甲基)苯甲酸

Database IDs

• CAS Number: 115029-22-6
• MDL Number: MFCD00040980
• PubChem SID: 24860460; 160970607
• PubChem CID: 518002

CALCULATED PROPERTIES

• Acid pKa: 3.1703572
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.34629092
• LogD (pH = 7.4): -0.7991334
• Log P: 2.651379
• Molar Refractivity: 39.5043 cm^3
• Polarizability: 13.984026 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C; 126-128 °C(lit.); 126-128°C; 126-128°C
• Hydrophobicity(logP): 2.724

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: 95%; 98%
• Linear Formula: FC6H3(CF3)CO2H

DETAILS

Sigma Aldrich - 337137

Packaging
1, 5 g in glass bottle