3-bromo-4,5-dimethoxybenzaldehyde

• ChemBase ID: 26108
• Molecular Formular: C9H9BrO3
• Molecular Mass: 245.06996
• Monoisotopic Mass: 243.97350615
• SMILES: c1(c(cc(cc1OC)C=O)Br)OC
• Canonical SMILES: COc1cc(C=O)cc(c1OC)Br
• InChI: InChI=1S/C9H9BrO3/c1-12-8-4-6(5-11)3-7(10)9(8)13-2/h3-5H,1-2H3
• InChIKey: ICVODPFGWCUVJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4,5-dimethoxybenzaldehyde
• IUPAC Traditional name: 3-bromo-4,5-dimethoxybenzaldehyde
• Synonyms: 3-Bromo-4,5-dimethoxybenzaldehyde; 5-Bromoveratraldehyde; 3-Bromo-4,5-dimethoxybenzaldehyde; 3,4-Dimethoxy-5-bromobenzaldehyde; 3-溴-4,5-二甲氧基苯甲醛; 5-溴藜芦醛

Database IDs

• CAS Number: 6948-30-7
• EC Number: 230-113-2
• MDL Number: MFCD00003346
• PubChem SID: 24847972; 160989415
• PubChem CID: 81379

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: 20.18798 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-64 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: BrC6H2(OCH3)2CHO

DETAILS

Sigma Aldrich - 130613

Packaging
1, 5 g in glass bottle