3-bromo-5-chloro-2-methoxybenzaldehyde

• ChemBase ID: 312072
• Molecular Formular: C8H6BrClO2
• Molecular Mass: 249.48904
• Monoisotopic Mass: 247.92396911
• SMILES: c1(c(c(cc(c1)Cl)Br)OC)C=O
• Canonical SMILES: O=Cc1cc(Cl)cc(c1OC)Br
• InChI: InChI=1S/C8H6BrClO2/c1-12-8-5(4-11)2-6(10)3-7(8)9/h2-4H,1H3
• InChIKey: WMHPXUMZJOUCSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-chloro-2-methoxybenzaldehyde
• IUPAC Traditional name: 3-bromo-5-chloro-2-methoxybenzaldehyde
• Synonyms: 3-bromo-5-chloro-2-methoxybenzaldehyde

Database IDs

• CAS Number: 25299-26-7
• MDL Number: MFCD05998291

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: 19.604446 Å^3
• Polar Surface Area: 26.3 Å^2