(1R)-2-chloro-1-(3-fluoro-4-methoxyphenyl)ethan-1-ol

• ChemBase ID: 280590
• Molecular Formular: C9H10ClFO2
• Molecular Mass: 204.6259032
• Monoisotopic Mass: 204.03533546
• SMILES: c1(cc(ccc1OC)[C@@H](O)CCl)F
• Canonical SMILES: ClC[C@@H](c1ccc(c(c1)F)OC)O
• InChI: InChI=1S/C9H10ClFO2/c1-13-9-3-2-6(4-7(9)11)8(12)5-10/h2-4,8,12H,5H2,1H3/t8-/m0/s1
• InChIKey: WEOJHWQBPOXBNH-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-2-chloro-1-(3-fluoro-4-methoxyphenyl)ethan-1-ol
• IUPAC Traditional name: (1R)-2-chloro-1-(3-fluoro-4-methoxyphenyl)ethanol
• Synonyms: (1R)-2-chloro-1-(3-fluoro-4-methoxyphenyl)ethanol

Database IDs

• MDL Number: MFCD09863646
• PubChem SID: 180666121
• PubChem CID: 25324296

CALCULATED PROPERTIES

• Acid pKa: 13.522888
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9151837
• LogD (pH = 7.4): 1.9151833
• Log P: 1.9151837
• Molar Refractivity: 48.567 cm^3
• Polarizability: 18.728912 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.478

Product Information

• Purity: 95%