5-bromo-2-[(4-chlorophenyl)methoxy]benzoyl chloride

• ChemBase ID: 56889
• Molecular Formular: C14H9BrCl2O2
• Molecular Mass: 360.03006
• Monoisotopic Mass: 357.91629689
• SMILES: c1(cc(c(cc1)OCc1ccc(cc1)Cl)C(=O)Cl)Br
• Canonical SMILES: Clc1ccc(cc1)COc1ccc(cc1C(=O)Cl)Br
• InChI: InChI=1S/C14H9BrCl2O2/c15-10-3-6-13(12(7-10)14(17)18)19-8-9-1-4-11(16)5-2-9/h1-7H,8H2
• InChIKey: UPOQKXYWLDITOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-[(4-chlorophenyl)methoxy]benzoyl chloride
• IUPAC Traditional name: 5-bromo-2-[(4-chlorophenyl)methoxy]benzoyl chloride
• Synonyms: 5-Bromo-2-[(4-chlorobenzyl)oxy]benzoyl chloride

Database IDs

• MDL Number: MFCD12197940
• PubChem SID: 162061652
• PubChem CID: 46779691

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1037574
• LogD (pH = 7.4): 5.1037574
• Log P: 5.1037574
• Molar Refractivity: 80.6761 cm^3
• Polarizability: 30.936115 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false