5-bromo-2-[(3-bromophenyl)methoxy]benzoyl chloride

• ChemBase ID: 56858
• Molecular Formular: C14H9Br2ClO2
• Molecular Mass: 404.48106
• Monoisotopic Mass: 401.86578121
• SMILES: c1(cc(c(cc1)OCc1cc(ccc1)Br)C(=O)Cl)Br
• Canonical SMILES: Brc1ccc(c(c1)C(=O)Cl)OCc1cccc(c1)Br
• InChI: InChI=1S/C14H9Br2ClO2/c15-10-3-1-2-9(6-10)8-19-13-5-4-11(16)7-12(13)14(17)18/h1-7H,8H2
• InChIKey: SAEMYUXVFCZWSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-[(3-bromophenyl)methoxy]benzoyl chloride
• IUPAC Traditional name: 5-bromo-2-[(3-bromophenyl)methoxy]benzoyl chloride
• Synonyms: 5-Bromo-2-[(3-bromobenzyl)oxy]benzoyl chloride

Database IDs

• MDL Number: MFCD12197911
• PubChem SID: 162061621
• PubChem CID: 46779663

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.2684655
• LogD (pH = 7.4): 5.2684655
• Log P: 5.2684655
• Molar Refractivity: 83.4941 cm^3
• Polarizability: 31.971754 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