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

• ChemBase ID: 56844
• Molecular Formular: C14H10BrClO2
• Molecular Mass: 325.585
• Monoisotopic Mass: 323.95526924
• SMILES: c1cc(ccc1OCc1ccc(cc1)Br)C(=O)Cl
• Canonical SMILES: Brc1ccc(cc1)COc1ccc(cc1)C(=O)Cl
• InChI: InChI=1S/C14H10BrClO2/c15-12-5-1-10(2-6-12)9-18-13-7-3-11(4-8-13)14(16)17/h1-8H,9H2
• InChIKey: TWECFSGOTJYEKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197899
• PubChem SID: 162061607
• PubChem CID: 46779653

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.499713
• LogD (pH = 7.4): 4.499713
• Log P: 4.499713
• Molar Refractivity: 75.8713 cm^3
• Polarizability: 28.98084 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false