2-[4-(trifluoromethoxy)phenyl]ethan-1-ol

• ChemBase ID: 139871
• Molecular Formular: C9H9F3O2
• Molecular Mass: 206.1617696
• Monoisotopic Mass: 206.05546419
• SMILES: c1cc(ccc1CCO)OC(F)(F)F
• Canonical SMILES: OCCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C9H9F3O2/c10-9(11,12)14-8-3-1-7(2-4-8)5-6-13/h1-4,13H,5-6H2
• InChIKey: RILZRCJGXSFXNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethoxy)phenyl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(trifluoromethoxy)phenyl]ethanol
• Synonyms: 2-(4-Trifluoromethoxyphenyl)ethanol; 4-(Trifluoromethoxy)benzeneethanol; 2-[4-(Trifluoromethoxy)phenyl]ethanol; 2-(4-三氟甲氧基苯基)乙醇; 4-(三氟甲氧基)苯乙醇; 2-[4-(三氟甲氧基)苯基]乙醇

Database IDs

• CAS Number: 196811-90-2
• MDL Number: MFCD08276850
• PubChem SID: 162234119; 24884657
• PubChem CID: 10750766

CALCULATED PROPERTIES

• Acid pKa: 15.891055
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.925669
• LogD (pH = 7.4): 2.925669
• Log P: 2.925669
• Molar Refractivity: 40.6992 cm^3
• Polarizability: 16.507215 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 83-86 °C/7.0 mmHg
• Flash Point: 172.4 °F; 78 °C
• Density: 1.2774 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-43
• Safety Statements: 36/37
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H334
• GHS Precautionary statements: P261-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H9F3O2

DETAILS

Sigma Aldrich - 663751

Packaging
1, 5 g in glass bottle