2-(4-bromo-2-chlorophenyl)ethan-1-ol

• ChemBase ID: 162793
• Molecular Formular: C8H8BrClO
• Molecular Mass: 235.50552
• Monoisotopic Mass: 233.94470456
• SMILES: c1c(ccc(c1Cl)CCO)Br
• Canonical SMILES: OCCc1ccc(cc1Cl)Br
• InChI: InChI=1S/C8H8BrClO/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5,11H,3-4H2
• InChIKey: WAUUNSIHRYKSEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-2-chlorophenyl)ethan-1-ol
• IUPAC Traditional name: 2-(4-bromo-2-chlorophenyl)ethanol
• Synonyms: 4-Bromo-2-chloro-benzeneethanol; 2-(4-Bromo-2-chlorophenyl)ethanol

Database IDs

• CAS Number: 916516-90-0
• PubChem SID: 162256928
• PubChem CID: 57842802

CALCULATED PROPERTIES

• Acid pKa: 15.789089
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8673546
• LogD (pH = 7.4): 2.8673546
• Log P: 2.8673546
• Molar Refractivity: 50.0565 cm^3
• Polarizability: 19.310585 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Colorless Oil