(1S)-1-(5-fluoro-2-methylphenyl)ethan-1-ol

• ChemBase ID: 245502
• Molecular Formular: C9H11FO
• Molecular Mass: 154.1814432
• Monoisotopic Mass: 154.07939319
• SMILES: c1(c(ccc(c1)F)C)[C@@H](O)C
• Canonical SMILES: Fc1ccc(c(c1)[C@@H](O)C)C
• InChI: InChI=1S/C9H11FO/c1-6-3-4-8(10)5-9(6)7(2)11/h3-5,7,11H,1-2H3/t7-/m0/s1
• InChIKey: LJXLBNVJZYRSMC-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(5-fluoro-2-methylphenyl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(5-fluoro-2-methylphenyl)ethanol
• Synonyms: (1S)-1-(5-fluoro-2-methylphenyl)ethan-1-ol

Database IDs

• MDL Number: MFCD20400856
• PubChem SID: 164301412
• PubChem CID: 64713424

CALCULATED PROPERTIES

• Acid pKa: 14.681126
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2785945
• LogD (pH = 7.4): 2.2785945
• Log P: 2.2785945
• Molar Refractivity: 42.5503 cm^3
• Polarizability: 16.047905 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.005

Product Information

• Purity: 95%