1-[2-(trifluoromethyl)phenyl]propan-1-ol

• ChemBase ID: 99825
• Molecular Formular: C10H11F3O
• Molecular Mass: 204.1889496
• Monoisotopic Mass: 204.07619963
• SMILES: OC(c1c(cccc1)C(F)(F)F)CC
• Canonical SMILES: CCC(c1ccccc1C(F)(F)F)O
• InChI: InChI=1S/C10H11F3O/c1-2-9(14)7-5-3-4-6-8(7)10(11,12)13/h3-6,9,14H,2H2,1H3
• InChIKey: XTXLAKQKGNTWSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(trifluoromethyl)phenyl]propan-1-ol
• IUPAC Traditional name: 1-[2-(trifluoromethyl)phenyl]propan-1-ol
• Synonyms: 1-[2-(Trifluoromethyl)phenyl]propan-1-ol 98+%

Database IDs

• CAS Number: 878572-13-5
• MDL Number: MFCD08062381
• PubChem SID: 162086072
• PubChem CID: 21616524

CALCULATED PROPERTIES

• Acid pKa: 14.28733
• 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: 17.582775 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant