3-[(4-bromophenyl)methoxy]benzoyl chloride

• ChemBase ID: 56937
• Molecular Formular: C14H10BrClO2
• Molecular Mass: 325.585
• Monoisotopic Mass: 323.95526924
• SMILES: c1(cc(ccc1)C(=O)Cl)OCc1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)COc1cccc(c1)C(=O)Cl
• InChI: InChI=1S/C14H10BrClO2/c15-12-6-4-10(5-7-12)9-18-13-3-1-2-11(8-13)14(16)17/h1-8H,9H2
• InChIKey: VYRZOJIGHZBUPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-bromophenyl)methoxy]benzoyl chloride
• IUPAC Traditional name: 3-[(4-bromophenyl)methoxy]benzoyl chloride
• Synonyms: 3-[(4-Bromobenzyl)oxy]benzoyl chloride

Database IDs

• MDL Number: MFCD12197987
• PubChem SID: 162061700
• PubChem CID: 46779736

CALCULATED PROPERTIES

• Log P: 4.499713
• Molar Refractivity: 75.8713 cm^3
• Polarizability: 28.981482 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.499713
• LogD (pH = 7.4): 4.499713

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false