4-bromo-2,5-dimethoxybenzaldehyde

• ChemBase ID: 24977
• Molecular Formular: C9H9BrO3
• Molecular Mass: 245.06996
• Monoisotopic Mass: 243.97350615
• SMILES: c1(c(cc(c(c1)OC)Br)OC)C=O
• Canonical SMILES: O=Cc1cc(OC)c(cc1OC)Br
• InChI: InChI=1S/C9H9BrO3/c1-12-8-4-7(10)9(13-2)3-6(8)5-11/h3-5H,1-2H3
• InChIKey: BIFWGDWGCZLCHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,5-dimethoxybenzaldehyde
• IUPAC Traditional name: 4-bromo-2,5-dimethoxybenzaldehyde
• Synonyms: 4-Bromo-2,5-dimethoxybenzaldehyde; 4-Bromo-2,5-dimethoxybenzaldehyde; 4-溴-2,5-二甲氧基苯甲醛

Database IDs

• CAS Number: 31558-41-5
• MDL Number: MFCD00156964
• PubChem SID: 160988284
• PubChem CID: 777997

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: 20.187881 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-135°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%