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

• ChemBase ID: 56895
• Molecular Formular: C14H8BrCl2FO2
• Molecular Mass: 378.0205232
• Monoisotopic Mass: 375.90687508
• SMILES: c1(cc(c(cc1)OCc1ccc(cc1Cl)F)C(=O)Cl)Br
• Canonical SMILES: Fc1ccc(c(c1)Cl)COc1ccc(cc1C(=O)Cl)Br
• InChI: InChI=1S/C14H8BrCl2FO2/c15-9-2-4-13(11(5-9)14(17)19)20-7-8-1-3-10(18)6-12(8)16/h1-6H,7H2
• InChIKey: ZILLAFWWGOGTHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197946
• PubChem SID: 162061658
• PubChem CID: 46779697

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.2464595
• LogD (pH = 7.4): 5.2464595
• Log P: 5.2464595
• Molar Refractivity: 80.8925 cm^3
• Polarizability: 30.769766 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