2,6-bis(trifluoromethyl)benzoic acid

• ChemBase ID: 9488
• Molecular Formular: C9H4F6O2
• Molecular Mass: 258.1172792
• Monoisotopic Mass: 258.01154869
• SMILES: OC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F
• Canonical SMILES: OC(=O)c1c(cccc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H4F6O2/c10-8(11,12)4-2-1-3-5(9(13,14)15)6(4)7(16)17/h1-3H,(H,16,17)
• InChIKey: XZNLSDPNMNWCRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 2,6-bis(trifluoromethyl)benzoic acid
• Synonyms: 2,6-Bis(trifluoromethyl)benzoic acid 98%; 2,6-Bis(trifluoromethyl)benzoic acid; 2,6-Bis(trifluoromethyl)benzoic acid; 2,6-双(三氟甲基)苯甲酸

Database IDs

• CAS Number: 24821-22-5
• EC Number: 246-479-1
• MDL Number: MFCD00000376
• Beilstein Number: 2057459
• PubChem SID: 24853959; 160972795
• PubChem CID: 90618

CALCULATED PROPERTIES

• Acid pKa: 2.1507754
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2572996
• LogD (pH = 7.4): -0.13474236
• Log P: 3.3865256
• Molar Refractivity: 45.2616 cm^3
• Polarizability: 15.783888 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-140°C; 138-140 °C(lit.); 138-140°C; 140°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; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: (CF3)2C6H3CO2H

DETAILS

Sigma Aldrich - 233196

Packaging
1, 5 g in glass bottle