(1R)-1-(3-bromo-4-methoxyphenyl)-2-chloroethan-1-ol

• ChemBase ID: 280575
• Molecular Formular: C9H10BrClO2
• Molecular Mass: 265.5315
• Monoisotopic Mass: 263.95526924
• SMILES: c1(cc(ccc1OC)[C@@H](O)CCl)Br
• Canonical SMILES: ClC[C@@H](c1ccc(c(c1)Br)OC)O
• InChI: InChI=1S/C9H10BrClO2/c1-13-9-3-2-6(4-7(9)10)8(12)5-11/h2-4,8,12H,5H2,1H3/t8-/m0/s1
• InChIKey: XZLVHSPOHDJNMQ-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-(3-bromo-4-methoxyphenyl)-2-chloroethan-1-ol
• IUPAC Traditional name: (1R)-1-(3-bromo-4-methoxyphenyl)-2-chloroethanol
• Synonyms: (1R)-1-(3-bromo-4-methoxyphenyl)-2-chloroethanol

Database IDs

• MDL Number: MFCD09863630
• PubChem SID: 180666106
• PubChem CID: 25324270

CALCULATED PROPERTIES

• Acid pKa: 13.57388
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5412343
• LogD (pH = 7.4): 2.541234
• Log P: 2.5412343
• Molar Refractivity: 55.9734 cm^3
• Polarizability: 21.902777 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.168

Product Information

• Purity: 95%