2-bromo-3-chloro-4-hydroxy-5-methoxybenzaldehyde

• ChemBase ID: 311569
• Molecular Formular: C8H6BrClO3
• Molecular Mass: 265.48844
• Monoisotopic Mass: 263.91888373
• SMILES: c1(c(c(cc(c1Br)C=O)OC)O)Cl
• Canonical SMILES: COc1cc(C=O)c(c(c1O)Cl)Br
• InChI: InChI=1S/C8H6BrClO3/c1-13-5-2-4(3-11)6(9)7(10)8(5)12/h2-3,12H,1H3
• InChIKey: HQOHSCYWUXNDDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-chloro-4-hydroxy-5-methoxybenzaldehyde
• IUPAC Traditional name: 2-bromo-3-chloro-4-hydroxy-5-methoxybenzaldehyde
• Synonyms: 2-bromo-3-chloro-4-hydroxy-5-methoxybenzaldehyde

Database IDs

• CAS Number: 90004-83-4
• MDL Number: MFCD04208551

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.446817
• LogD (pH = 7.4): 1.1740837
• Log P: 2.5973089
• Molar Refractivity: 53.5137 cm^3
• Polarizability: 20.34773 Å^3
• Polar Surface Area: 46.53 Å^2