[2-fluoro-4,6-bis(trifluoromethyl)phenyl]methanol

• ChemBase ID: 296779
• Molecular Formular: C9H5F7O
• Molecular Mass: 262.1242224
• Monoisotopic Mass: 262.02286232
• SMILES: c1c(cc(c(c1C(F)(F)F)CO)F)C(F)(F)F
• Canonical SMILES: OCc1c(F)cc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H5F7O/c10-7-2-4(8(11,12)13)1-6(5(7)3-17)9(14,15)16/h1-2,17H,3H2
• InChIKey: PADSZPQGCXBOSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-fluoro-4,6-bis(trifluoromethyl)phenyl]methanol
• IUPAC Traditional name: [2-fluoro-4,6-bis(trifluoromethyl)phenyl]methanol
• Synonyms: 2-Fluoro-4,6-bis(trifluoromethyl)benzyl alcohol; 2-氟-4,6-双(三氟甲基)苄醇, JRD

Database IDs

• MDL Number: MFCD09258672
• PubChem SID: 180682310
• PubChem CID: 46737584

CALCULATED PROPERTIES

• Acid pKa: 14.201057
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.104295
• LogD (pH = 7.4): 3.1042948
• Log P: 3.104295
• Molar Refractivity: 45.0377 cm^3
• Polarizability: 15.687395 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-34°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%