[4-fluoro-2-(trifluoromethyl)phenyl]methanol

• ChemBase ID: 7075
• Molecular Formular: C8H6F4O
• Molecular Mass: 194.1262528
• Monoisotopic Mass: 194.03547769
• SMILES: c1c(cc(c(c1)CO)C(F)(F)F)F
• Canonical SMILES: OCc1ccc(cc1C(F)(F)F)F
• InChI: InChI=1S/C8H6F4O/c9-6-2-1-5(4-13)7(3-6)8(10,11)12/h1-3,13H,4H2
• InChIKey: QCDWCMMCVRWROH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-fluoro-2-(trifluoromethyl)phenyl]methanol
• IUPAC Traditional name: [4-fluoro-2-(trifluoromethyl)phenyl]methanol
• Synonyms: 4-Fluoro-2-(trifluoromethyl)benzyl alcohol; 2-Trifluoromethyl-4-fluorobenzyl alcohol; 5-Fluoro-2-(hydroxymethyl)benzotrifluoride; 4-Fluoro-2-(trifluoromethyl)benzyl alcohol 97%; 4-Fluoro-2-(trifluoromethyl)benzyl alcohol; 4-Fluoro-2-(trifluoroMethyl)benzylalcohol; 4-氟-2-三氟甲基苄醇

Database IDs

• CAS Number: 220227-29-2
• EC Number: 000-000-0
• MDL Number: MFCD00061170
• PubChem SID: 160970382
• PubChem CID: 2737563

CALCULATED PROPERTIES

• Acid pKa: 14.688613
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2264464
• LogD (pH = 7.4): 2.2264464
• Log P: 2.2264464
• Molar Refractivity: 39.064 cm^3
• Polarizability: 13.9062395 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-57°C; 55-57°C

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: 97%; 98%