3-bromo-5-methoxy-4-propoxybenzoyl chloride

• ChemBase ID: 56883
• Molecular Formular: C11H12BrClO3
• Molecular Mass: 307.56818
• Monoisotopic Mass: 305.96583392
• SMILES: c1(c(cc(cc1Br)C(=O)Cl)OC)OCCC
• Canonical SMILES: CCCOc1c(Br)cc(cc1OC)C(=O)Cl
• InChI: InChI=1S/C11H12BrClO3/c1-3-4-16-10-8(12)5-7(11(13)14)6-9(10)15-2/h5-6H,3-4H2,1-2H3
• InChIKey: PUORCHDPYWAFNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-methoxy-4-propoxybenzoyl chloride
• IUPAC Traditional name: 3-bromo-5-methoxy-4-propoxybenzoyl chloride
• Synonyms: 3-Bromo-5-methoxy-4-propoxybenzoyl chloride

Database IDs

• MDL Number: MFCD12197935
• PubChem SID: 162061646
• PubChem CID: 46779686

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.496899
• LogD (pH = 7.4): 3.496899
• Log P: 3.496899
• Molar Refractivity: 66.9945 cm^3
• Polarizability: 25.760065 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false