(1S)-2-bromo-1-(5-fluoro-2-methoxyphenyl)ethan-1-ol

• ChemBase ID: 280596
• Molecular Formular: C9H10BrFO2
• Molecular Mass: 249.0769032
• Monoisotopic Mass: 247.98481978
• SMILES: c1(c(ccc(c1)F)OC)[C@H](O)CBr
• Canonical SMILES: COc1ccc(cc1[C@@H](CBr)O)F
• InChI: InChI=1S/C9H10BrFO2/c1-13-9-3-2-6(11)4-7(9)8(12)5-10/h2-4,8,12H,5H2,1H3/t8-/m1/s1
• InChIKey: HQEZPACGLDIUEM-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863652
• PubChem SID: 180666127
• PubChem CID: 25324304

CALCULATED PROPERTIES

• Acid pKa: 13.329101
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.100679
• LogD (pH = 7.4): 2.1006784
• Log P: 2.100679
• Molar Refractivity: 51.5505 cm^3
• Polarizability: 19.721643 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.818

Product Information

• Purity: 95%