(3,4,5-trifluorophenyl)methanol

• ChemBase ID: 8164
• Molecular Formular: C7H5F3O
• Molecular Mass: 162.1092096
• Monoisotopic Mass: 162.02924944
• SMILES: c1(c(c(cc(c1)CO)F)F)F
• Canonical SMILES: OCc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C7H5F3O/c8-5-1-4(3-11)2-6(9)7(5)10/h1-2,11H,3H2
• InChIKey: HRSFRSLKOPFWMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4,5-trifluorophenyl)methanol
• IUPAC Traditional name: (3,4,5-trifluorophenyl)methanol
• Synonyms: 3,4,5-Trifluorobenzyl alcohol 97%; 3,4,5-Trifluorobenzyl alcohol; 3,4,5-Trifluorobenzyl alcohol; 3,4,5-三氟苯甲醇; 3,4,5-三氟苄醇

Database IDs

• CAS Number: 220227-37-2
• MDL Number: MFCD00083527
• Beilstein Number: 8681069
• PubChem SID: 160971471; 24879612
• PubChem CID: 2777040

CALCULATED PROPERTIES

• Acid pKa: 14.650098
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6340019
• LogD (pH = 7.4): 1.6340019
• Log P: 1.6340019
• Molar Refractivity: 33.5231 cm^3
• Polarizability: 12.12515 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 203-204 °C/760 mmHg(lit.); 203-204°C
• Flash Point: 98°C(208°F)
• Density: 1.385; 1.385 g/mL at 25 °C(lit.)
• Refractive Index: 1.4725; n20/D 1.4700(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37-60
• 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
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%; 97%
• Linear Formula: F3C6H2CH2OH