(1R)-2-bromo-1-(2-methoxyphenyl)ethan-1-ol

• ChemBase ID: 272618
• Molecular Formular: C9H11BrO2
• Molecular Mass: 231.08644
• Monoisotopic Mass: 229.99424159
• SMILES: c1(c(OC)cccc1)[C@@H](O)CBr
• Canonical SMILES: BrC[C@@H](c1ccccc1OC)O
• InChI: InChI=1S/C9H11BrO2/c1-12-9-5-3-2-4-7(9)8(11)6-10/h2-5,8,11H,6H2,1H3/t8-/m0/s1
• InChIKey: FROJNSZKFGHHNR-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863576
• PubChem SID: 164328528
• PubChem CID: 25324191

CALCULATED PROPERTIES

• Acid pKa: 13.449371
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9579769
• LogD (pH = 7.4): 1.9579766
• Log P: 1.9579769
• Molar Refractivity: 51.3341 cm^3
• Polarizability: 19.878204 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.535

Product Information

• Purity: 95%