[2,4-bis(trifluoromethyl)phenyl]methanol

• ChemBase ID: 9505
• Molecular Formular: C9H6F6O
• Molecular Mass: 244.1337592
• Monoisotopic Mass: 244.03228413
• SMILES: c1cc(cc(c1CO)C(F)(F)F)C(F)(F)F
• Canonical SMILES: OCc1ccc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H6F6O/c10-8(11,12)6-2-1-5(4-16)7(3-6)9(13,14)15/h1-3,16H,4H2
• InChIKey: NDHDRXKQSOFDNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,4-bis(trifluoromethyl)phenyl]methanol
• IUPAC Traditional name: [2,4-bis(trifluoromethyl)phenyl]methanol
• Synonyms: 2,4-Bis(trifluoromethyl)benzyl alcohol 98%; 2,4-Bis(trifluoromethyl)benzyl alcohol; 2,4-Bis(trifluoromethyl)benzyl alcohol; 2,4-双(三氟甲基)苯甲醇

Database IDs

• CAS Number: 143158-15-0
• MDL Number: MFCD00042491
• PubChem SID: 160972812
• PubChem CID: 2736131

CALCULATED PROPERTIES

• Acid pKa: 14.6966095
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.961593
• LogD (pH = 7.4): 2.961593
• Log P: 2.961593
• Molar Refractivity: 44.8213 cm^3
• Polarizability: 15.6727295 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%