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

• ChemBase ID: 93087
• Molecular Formular: C10H11F3O
• Molecular Mass: 204.1889496
• Monoisotopic Mass: 204.07619963
• SMILES: O[C@H](c1ccc(cc1)C(F)(F)F)CC
• Canonical SMILES: CC[C@@H](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/t9-/m0/s1
• InChIKey: DSPWVWRWAPFFNC-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 73854-05-4
• MDL Number: MFCD16170458
• PubChem SID: 162079779
• PubChem CID: 10214465

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

Safety Information

• Storage Warning: Harmful/Irritant