1-[4-(trifluoromethyl)phenyl]ethan-1-ol

• ChemBase ID: 7545
• Molecular Formular: C9H9F3O
• Molecular Mass: 190.1623696
• Monoisotopic Mass: 190.06054957
• SMILES: c1c(ccc(c1)C(O)C)C(F)(F)F
• Canonical SMILES: CC(c1ccc(cc1)C(F)(F)F)O
• InChI: InChI=1S/C9H9F3O/c1-6(13)7-2-4-8(5-3-7)9(10,11)12/h2-6,13H,1H3
• InChIKey: YMXIDIAEXNLCFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(trifluoromethyl)phenyl]ethan-1-ol
• IUPAC Traditional name: 1-[4-(trifluoromethyl)phenyl]ethanol
• Synonyms: alpha-Methyl-4-(trifluoromethyl)benzyl alcohol; 1-[4-(Trifluoromethyl)phenyl]ethanol; α-Methyl-4-(trifluoromethyl)benzyl alcohol; α-Methyl-4-trifluoromethylbenzyl alcohol; 1-[4-(Trifluoromethyl)phenyl]ethanol; alpha-Methyl-4-(trifluoromethyl)benzyl alcohol; 1-[4-(三氟甲基)苯基]乙醇; α-甲基-4-(三氟甲基)苄醇

Database IDs

• CAS Number: 1737-26-4
• EC Number: 000-000-0
• MDL Number: MFCD00039618
• Beilstein Number: 2257808
• PubChem SID: 160970852; 24862912
• PubChem CID: 137186

CALCULATED PROPERTIES

• Acid pKa: 14.768513
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5003195
• LogD (pH = 7.4): 2.5003195
• Log P: 2.5003195
• Molar Refractivity: 43.2664 cm^3
• Polarizability: 15.782151 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 106-107 °C/8 mmHg(lit.); 143-145°C/20mm; 62-63°C/0.5mm; 62-63°C/0.5mm
• Flash Point: 208.4 °F; 98 °C; 98°C; 98°C(208°F)
• Density: 1.237; 1.237 g/mL at 25 °C(lit.)
• Refractive Index: 1.458; 1.4580; n20/D 1.458(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 23-26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 90%; 97%
• Grade: technical grade
• Linear Formula: CF3C6H4CH(CH3)OH