[2-fluoro-6-(trifluoromethyl)phenyl]methanol

• ChemBase ID: 7638
• Molecular Formular: C8H6F4O
• Molecular Mass: 194.1262528
• Monoisotopic Mass: 194.03547769
• SMILES: C(c1c(c(F)ccc1)CO)(F)(F)F
• Canonical SMILES: OCc1c(F)cccc1C(F)(F)F
• InChI: InChI=1S/C8H6F4O/c9-7-3-1-2-6(5(7)4-13)8(10,11)12/h1-3,13H,4H2
• InChIKey: TZUCYZIRXZYZOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-fluoro-6-(trifluoromethyl)phenyl]methanol
• IUPAC Traditional name: [2-fluoro-6-(trifluoromethyl)phenyl]methanol
• Synonyms: 2-Fluoro-6-(trifluoromethyl)benzyl alcohol 97%; 2-Fluoro-6-(trifluoromethyl)benzyl alcohol; 2-Fluoro-6-(trifluoromethyl)benzyl alcohol; 2-氟-6-(三氟甲基)苯甲醇

Database IDs

• CAS Number: 152211-15-9
• MDL Number: MFCD00061168
• PubChem SID: 24878408; 160970945
• PubChem CID: 519082

CALCULATED PROPERTIES

• Acid pKa: 14.25855
• 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: 13.906077 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 180 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.397 g/mL at 25 °C(lit.)
• Refractive Index: 1.456; 1.4560; n20/D 1.456(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 99%
• Linear Formula: FC6H3(CF3)CH2OH