2,5-bis(trifluoromethyl)benzoic acid

• ChemBase ID: 11830
• Molecular Formular: C9H4F6O2
• Molecular Mass: 258.1172792
• Monoisotopic Mass: 258.01154869
• SMILES: C(=O)(c1c(ccc(c1)C(F)(F)F)C(F)(F)F)O
• Canonical SMILES: OC(=O)c1cc(ccc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H4F6O2/c10-8(11,12)4-1-2-6(9(13,14)15)5(3-4)7(16)17/h1-3H,(H,16,17)
• InChIKey: PINBPLCVZSKLTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-bis(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 2,5-bis(trifluoromethyl)benzoic acid
• Synonyms: 2,5-Bis(trifluoromethyl)benzoic acid; 2,5-Bis(trifluoromethyl)benzoic acid 98%; 2,5-Bis(trifluoromethyl)benzoic acid; 2,5-双(三氟甲基)苯甲酸

Database IDs

• CAS Number: 42580-42-7
• MDL Number: MFCD00013249
• PubChem SID: 160975137; 24859498
• PubChem CID: 736187

CALCULATED PROPERTIES

• Acid pKa: 2.9838417
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9092456
• LogD (pH = 7.4): -0.089953035
• Log P: 3.3865256
• Molar Refractivity: 45.2616 cm^3
• Polarizability: 15.782945 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-80°C; 78-80 °C(lit.); 78-80°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%
• Linear Formula: (CF3)2C6H3CO2H

DETAILS

Sigma Aldrich - 325279

Packaging
1, 5 g in glass bottle