4-bromo-3,5-dimethoxybenzaldehyde

• ChemBase ID: 162837
• Molecular Formular: C9H9BrO3
• Molecular Mass: 245.06996
• Monoisotopic Mass: 243.97350615
• SMILES: c1c(c(c(cc1C=O)OC)Br)OC
• Canonical SMILES: COc1cc(C=O)cc(c1Br)OC
• InChI: InChI=1S/C9H9BrO3/c1-12-7-3-6(5-11)4-8(13-2)9(7)10/h3-5H,1-2H3
• InChIKey: UGBJRYUNSXFPOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3,5-dimethoxybenzaldehyde
• IUPAC Traditional name: 4-bromo-3,5-dimethoxybenzaldehyde
• Synonyms: 3,5-Dimethoxy-4-bromobenzaldehyde; 4-Bromo-3,5-dimethoxybenzaldehyde

Database IDs

• CAS Number: 31558-40-4
• MDL Number: MFCD00040799
• PubChem SID: 162256972
• PubChem CID: 3015579

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1391582
• LogD (pH = 7.4): 2.1391582
• Log P: 2.1391582
• Molar Refractivity: 53.1912 cm^3
• Polarizability: 20.193802 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - B683790

Fundamental chemical building block used in the synthesis of more complex structures.