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

• ChemBase ID: 93155
• Molecular Formular: C8H6F4O
• Molecular Mass: 194.1262528
• Monoisotopic Mass: 194.03547769
• SMILES: OCc1cc(c(cc1)C(F)(F)F)F
• Canonical SMILES: OCc1ccc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C8H6F4O/c9-7-3-5(4-13)1-2-6(7)8(10,11)12/h1-3,13H,4H2
• InChIKey: MTBRNORZNYPTIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-4-(trifluoromethyl)phenyl]methanol
• IUPAC Traditional name: [3-fluoro-4-(trifluoromethyl)phenyl]methanol
• Synonyms: 3-Fluoro-4-(trifluoromethyl)benzyl alcohol 97%; 4-Trifluoromethyl-3-fluorobenzyl alcohol; 3-Fluoro-4-(trifluoromethyl)benzyl alcohol; 3-氟-4-(三氟甲基)苯甲醇

Database IDs

• CAS Number: 230295-16-6
• MDL Number: MFCD00236285
• PubChem SID: 162079840
• PubChem CID: 2737562

CALCULATED PROPERTIES

• Acid pKa: 14.803993
• 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: 13.905884 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-32°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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%