3-bromo-4,5-diethoxybenzoyl chloride

• ChemBase ID: 56882
• Molecular Formular: C11H12BrClO3
• Molecular Mass: 307.56818
• Monoisotopic Mass: 305.96583392
• SMILES: c1(c(cc(cc1Br)C(=O)Cl)OCC)OCC
• Canonical SMILES: CCOc1cc(cc(c1OCC)Br)C(=O)Cl
• InChI: InChI=1S/C11H12BrClO3/c1-3-15-9-6-7(11(13)14)5-8(12)10(9)16-4-2/h5-6H,3-4H2,1-2H3
• InChIKey: GJSGSVVDMSRSQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4,5-diethoxybenzoyl chloride
• IUPAC Traditional name: 3-bromo-4,5-diethoxybenzoyl chloride
• Synonyms: 3-Bromo-4,5-diethoxybenzoyl chloride

Database IDs

• MDL Number: MFCD12197934
• PubChem SID: 162061645
• PubChem CID: 46779685

CALCULATED PROPERTIES

• Log P: 3.3311844
• Molar Refractivity: 67.2191 cm^3
• Polarizability: 25.759937 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3311844
• LogD (pH = 7.4): 3.3311844

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false