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

• ChemBase ID: 56946
• Molecular Formular: C14H9BrClFO2
• Molecular Mass: 343.5754632
• Monoisotopic Mass: 341.94584743
• SMILES: c1(cc(c(cc1)OCc1ccccc1F)C(=O)Cl)Br
• Canonical SMILES: Brc1ccc(c(c1)C(=O)Cl)OCc1ccccc1F
• InChI: InChI=1S/C14H9BrClFO2/c15-10-5-6-13(11(7-10)14(16)18)19-8-9-3-1-2-4-12(9)17/h1-7H,8H2
• InChIKey: DLGAGTJAPGJNQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197996
• PubChem SID: 162061709
• PubChem CID: 46779745

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6424146
• LogD (pH = 7.4): 4.6424146
• Log P: 4.6424146
• Molar Refractivity: 76.0877 cm^3
• Polarizability: 28.787043 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