[4-(trifluoromethoxy)phenyl]methanol

• ChemBase ID: 9185
• Molecular Formular: C8H7F3O2
• Molecular Mass: 192.1351896
• Monoisotopic Mass: 192.03981412
• SMILES: c1c(ccc(c1)CO)OC(F)(F)F
• Canonical SMILES: OCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C8H7F3O2/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4,12H,5H2
• InChIKey: ZLSOZAOCYJDPKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(trifluoromethoxy)phenyl]methanol
• IUPAC Traditional name: [4-(trifluoromethoxy)phenyl]methanol
• Synonyms: 4-(Trifluoromethoxy)benzyl alcohol; 4-(Trifluoromethoxy)benzyl alcohol 97%; (4-(TrifluoroMethoxy)phenyl)Methanol; 4-(Trifluoromethoxy)benzyl alcohol; [4-(trifluoromethoxy)phenyl]methanol; 4-(三氟甲氧基)苯甲醇; 4-(三氟甲氧基)苄醇

Database IDs

• CAS Number: 1736-74-9
• MDL Number: MFCD00036029
• Beilstein Number: 1950379
• PubChem SID: 160972492; 24863080
• PubChem CID: 137184

CALCULATED PROPERTIES

• Acid pKa: 14.983109
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6370077
• LogD (pH = 7.4): 2.6370077
• Log P: 2.6370077
• Molar Refractivity: 35.9442 cm^3
• Polarizability: 14.786776 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100-102°C/12mm; 100-102°C/12mm; 108 °C/25 mmHg(lit.); 108°C/25mm
• Flash Point: 208.4 °F; 98 °C; 98°C; 98°C(208°F)
• Density: 1.326; 1.326 g/mL at 25 °C(lit.)
• Refractive Index: 1.449; 1.4490; n20/D 1.449(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Linear Formula: CF3OC6H4CH2OH

DETAILS

Sigma Aldrich - 370614

Packaging
5 g in glass bottle