[2-fluoro-3-(trifluoromethyl)phenyl]methanol

• ChemBase ID: 7304
• Molecular Formular: C8H6F4O
• Molecular Mass: 194.1262528
• Monoisotopic Mass: 194.03547769
• SMILES: c1cc(c(c(c1)CO)F)C(F)(F)F
• Canonical SMILES: OCc1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C8H6F4O/c9-7-5(4-13)2-1-3-6(7)8(10,11)12/h1-3,13H,4H2
• InChIKey: KKHMGVIWWRPCNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-fluoro-3-(trifluoromethyl)phenyl]methanol
• IUPAC Traditional name: [2-fluoro-3-(trifluoromethyl)phenyl]methanol
• Synonyms: 2-Fluoro-3-(trifluoromethyl)benzyl alcohol; 2-Fluoro-3-(trifluoromethyl)benzyl alcohol; 2-Fluoro-3-(trifluoromethyl)benzyl alcohol 97%; 2-氟-3-(三氟甲基)苯甲醇

Database IDs

• CAS Number: 207981-45-1
• EC Number: 000-000-0
• MDL Number: MFCD00061166
• PubChem SID: 160970611
• PubChem CID: 589361

CALCULATED PROPERTIES

• Acid pKa: 14.431414
• 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: 13.905737 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 24-26°C; 24-26°C
• Boiling Point: 211°C; 211°C
• Flash Point: >110°C(230°F)
• Density: 1.397
• Refractive Index: 1.451; 1.4510

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: 96%; 97%