3-bromo-5-chloro-4-methoxybenzaldehyde

• ChemBase ID: 311530
• Molecular Formular: C8H6BrClO2
• Molecular Mass: 249.48904
• Monoisotopic Mass: 247.92396911
• SMILES: c1(c(cc(cc1Br)C=O)Cl)OC
• Canonical SMILES: O=Cc1cc(Cl)c(c(c1)Br)OC
• InChI: InChI=1S/C8H6BrClO2/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-4H,1H3
• InChIKey: JUDGICQPFOAWBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-chloro-4-methoxybenzaldehyde
• IUPAC Traditional name: 3-bromo-5-chloro-4-methoxybenzaldehyde
• Synonyms: 3-bromo-5-chloro-4-methoxybenzaldehyde

Database IDs

• CAS Number: 161565-36-2
• MDL Number: MFCD02629407

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9008741
• LogD (pH = 7.4): 2.9008741
• Log P: 2.9008741
• Molar Refractivity: 51.5328 cm^3
• Polarizability: 19.62591 Å^3
• Polar Surface Area: 26.3 Å^2