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

• ChemBase ID: 100373
• Molecular Formular: C10H11F3O
• Molecular Mass: 204.1889496
• Monoisotopic Mass: 204.07619963
• SMILES: OC(c1ccc(cc1)C(F)(F)F)CC
• Canonical SMILES: CCC(c1ccc(cc1)C(F)(F)F)O
• InChI: InChI=1S/C10H11F3O/c1-2-9(14)7-3-5-8(6-4-7)10(11,12)13/h3-6,9,14H,2H2,1H3
• InChIKey: DSPWVWRWAPFFNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(trifluoromethyl)phenyl]propan-1-ol
• IUPAC Traditional name: 1-[4-(trifluoromethyl)phenyl]propan-1-ol
• Synonyms: 4-(1-Hydroxyprop-1-yl)benzotrifluoride; alpha-Ethyl-4-(trifluoromethyl)benzyl alcohol; 1-[4-(Trifluoromethyl)phenyl]propan-1-ol 97%

Database IDs

• CAS Number: 67081-98-5
• MDL Number: MFCD07773046
• PubChem SID: 162086298
• PubChem CID: 5314415

CALCULATED PROPERTIES

• Acid pKa: 14.458197
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.022842
• LogD (pH = 7.4): 3.022842
• Log P: 3.022842
• Molar Refractivity: 47.7904 cm^3
• Polarizability: 17.582767 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 104°C
• Density: 1.2

Safety Information

• Storage Warning: Harmful/Irritant