(1S)-1-(3-bromo-4-methoxyphenyl)ethan-1-ol

• ChemBase ID: 262788
• Molecular Formular: C9H11BrO2
• Molecular Mass: 231.08644
• Monoisotopic Mass: 229.99424159
• SMILES: c1(cc(ccc1OC)[C@@H](O)C)Br
• Canonical SMILES: COc1ccc(cc1Br)[C@@H](O)C
• InChI: InChI=1S/C9H11BrO2/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-6,11H,1-2H3/t6-/m0/s1
• InChIKey: KQHQGTDOJDHQGX-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(3-bromo-4-methoxyphenyl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(3-bromo-4-methoxyphenyl)ethanol
• Synonyms: (1S)-1-(3-bromo-4-methoxyphenyl)ethan-1-ol

Database IDs

• MDL Number: MFCD09863781
• PubChem SID: 164318698
• PubChem CID: 25324436

CALCULATED PROPERTIES

• Acid pKa: 14.741717
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2335525
• LogD (pH = 7.4): 2.2335525
• Log P: 2.2335525
• Molar Refractivity: 51.3787 cm^3
• Polarizability: 19.974474 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.105

Product Information

• Purity: 95%