2-fluoro-5-(trifluoromethyl)benzoic acid

• ChemBase ID: 7550
• Molecular Formular: C8H4F4O2
• Molecular Mass: 208.1097728
• Monoisotopic Mass: 208.01474225
• SMILES: O=C(c1cc(ccc1F)C(F)(F)F)O
• Canonical SMILES: OC(=O)c1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C8H4F4O2/c9-6-2-1-4(8(10,11)12)3-5(6)7(13)14/h1-3H,(H,13,14)
• InChIKey: LIFKXWNFWIUMJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 2-fluoro-5-(trifluoromethyl)benzoic acid
• Synonyms: alpha,alpha,alpha,6-Tetrafluoro-m-toluic acid; 2-Fluoro-5-trifluoromethylbenzoic acid; 2-Fluoro-5-(trifluoromethyl)benzoic acid 98%; 2-Fluoro-5-(trifluoromethyl)benzoic acid; 2-Fluoro-5-(trifluoromethyl)benzoic acid; 2-氟-5-(三氟甲基)苯甲酸; 2-氟-5-三氟甲基苯甲酸

Database IDs

• CAS Number: 115029-23-7
• MDL Number: MFCD00061292
• Beilstein Number: 5813056
• PubChem SID: 160970857; 24869045
• PubChem CID: 688292

CALCULATED PROPERTIES

• Acid pKa: 3.1573484
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.33412507
• LogD (pH = 7.4): -0.801269
• Log P: 2.651379
• Molar Refractivity: 39.5043 cm^3
• Polarizability: 13.984405 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-103 °C(lit.); 101-102°C; 101-102°C; 102 - 103°C
• Hydrophobicity(logP): 2.757

Safety Information

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

DETAILS

Sigma Aldrich - 455253

Packaging
5 g in glass bottle