2-bromo-4,5-dimethoxybenzoyl chloride

• ChemBase ID: 56934
• Molecular Formular: C9H8BrClO3
• Molecular Mass: 279.51502
• Monoisotopic Mass: 277.9345338
• SMILES: c1(c(cc(c(c1)Br)C(=O)Cl)OC)OC
• Canonical SMILES: COc1cc(C(=O)Cl)c(cc1OC)Br
• InChI: InChI=1S/C9H8BrClO3/c1-13-7-3-5(9(11)12)6(10)4-8(7)14-2/h3-4H,1-2H3
• InChIKey: QADMMVWIMLEMOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4,5-dimethoxybenzoyl chloride
• IUPAC Traditional name: 2-bromo-4,5-dimethoxybenzoyl chloride
• Synonyms: 2-Bromo-4,5-dimethoxybenzoyl chloride

Database IDs

• CAS Number: 55171-61-4
• MDL Number: MFCD12025332
• PubChem SID: 162061697
• PubChem CID: 10989597

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6175685
• LogD (pH = 7.4): 2.6175685
• Log P: 2.6175685
• Molar Refractivity: 57.7219 cm^3
• Polarizability: 22.153393 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false