1-bromo-3-(4-chlorophenoxy)propan-2-one

• ChemBase ID: 240113
• Molecular Formular: C9H8BrClO2
• Molecular Mass: 263.51562
• Monoisotopic Mass: 261.93961918
• SMILES: C(=O)(COc1ccc(Cl)cc1)CBr
• Canonical SMILES: BrCC(=O)COc1ccc(cc1)Cl
• InChI: InChI=1S/C9H8BrClO2/c10-5-8(12)6-13-9-3-1-7(11)2-4-9/h1-4H,5-6H2
• InChIKey: LDYWNYNUGJXVCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-(4-chlorophenoxy)propan-2-one
• IUPAC Traditional name: 1-bromo-3-(4-chlorophenoxy)propan-2-one
• Synonyms: 1-bromo-3-(4-chlorophenoxy)propan-2-one

Database IDs

• MDL Number: MFCD11656504
• PubChem SID: 164296023
• PubChem CID: 10515710

CALCULATED PROPERTIES

• Acid pKa: 16.293436
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.950067
• LogD (pH = 7.4): 2.950067
• Log P: 2.950067
• Molar Refractivity: 54.6984 cm^3
• Polarizability: 21.324198 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.52

Product Information

• Purity: 95%