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

• ChemBase ID: 263161
• Molecular Formular: C8H8BrClO2
• Molecular Mass: 251.50492
• Monoisotopic Mass: 249.93961918
• SMILES: c1(cc(ccc1OCCO)Cl)Br
• Canonical SMILES: OCCOc1ccc(cc1Br)Cl
• InChI: InChI=1S/C8H8BrClO2/c9-7-5-6(10)1-2-8(7)12-4-3-11/h1-2,5,11H,3-4H2
• InChIKey: RDOPLZSKRFLESC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-4-chlorophenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(2-bromo-4-chlorophenoxy)ethanol
• Synonyms: 2-(2-bromo-4-chlorophenoxy)ethan-1-ol

Database IDs

• MDL Number: MFCD02066394
• PubChem SID: 164319071
• PubChem CID: 3742841

CALCULATED PROPERTIES

• Acid pKa: 15.1020975
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4982698
• LogD (pH = 7.4): 2.4982698
• Log P: 2.4982698
• Molar Refractivity: 51.2411 cm^3
• Polarizability: 20.144617 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.723

Product Information

• Purity: 95%