5-bromo-2-ethoxybenzoyl chloride

• ChemBase ID: 56846
• Molecular Formular: C9H8BrClO2
• Molecular Mass: 263.51562
• Monoisotopic Mass: 261.93961918
• SMILES: c1(cc(c(cc1)OCC)C(=O)Cl)Br
• Canonical SMILES: CCOc1ccc(cc1C(=O)Cl)Br
• InChI: InChI=1S/C9H8BrClO2/c1-2-13-8-4-3-6(10)5-7(8)9(11)12/h3-5H,2H2,1H3
• InChIKey: JGAIMMXCWHYBGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-ethoxybenzoyl chloride
• IUPAC Traditional name: 5-bromo-2-ethoxybenzoyl chloride
• Synonyms: 5-Bromo-2-ethoxybenzoyl chloride

Database IDs

• MDL Number: MFCD12197901
• PubChem SID: 162061609
• PubChem CID: 12863235

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1320477
• LogD (pH = 7.4): 3.1320477
• Log P: 3.1320477
• Molar Refractivity: 56.0073 cm^3
• Polarizability: 21.38587 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false