1-[4-chloro-3-(trifluoromethyl)phenyl]ethan-1-ol

• ChemBase ID: 244043
• Molecular Formular: C9H8ClF3O
• Molecular Mass: 224.6074296
• Monoisotopic Mass: 224.02157722
• SMILES: c1(C(F)(F)F)cc(ccc1Cl)C(O)C
• Canonical SMILES: CC(c1ccc(c(c1)C(F)(F)F)Cl)O
• InChI: InChI=1S/C9H8ClF3O/c1-5(14)6-2-3-8(10)7(4-6)9(11,12)13/h2-5,14H,1H3
• InChIKey: RMFUMJOARZCIFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-chloro-3-(trifluoromethyl)phenyl]ethan-1-ol
• IUPAC Traditional name: 1-[4-chloro-3-(trifluoromethyl)phenyl]ethanol
• Synonyms: 1-[4-chloro-3-(trifluoromethyl)phenyl]ethan-1-ol

Database IDs

• MDL Number: MFCD04973768
• PubChem SID: 164299953
• PubChem CID: 44890727

CALCULATED PROPERTIES

• Acid pKa: 14.678703
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1043642
• LogD (pH = 7.4): 3.1043642
• Log P: 3.1043642
• Molar Refractivity: 48.0712 cm^3
• Polarizability: 17.785557 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.809

Product Information

• Purity: 95%