2-bromo-4,5-dimethoxybenzaldehyde

• ChemBase ID: 26099
• Molecular Formular: C9H9BrO3
• Molecular Mass: 245.06996
• Monoisotopic Mass: 243.97350615
• SMILES: c1(c(cc(c(c1)OC)OC)Br)C=O
• Canonical SMILES: COc1cc(C=O)c(cc1OC)Br
• InChI: InChI=1S/C9H9BrO3/c1-12-8-3-6(5-11)7(10)4-9(8)13-2/h3-5H,1-2H3
• InChIKey: UQQROBHFUDBOOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4,5-dimethoxybenzaldehyde
• IUPAC Traditional name: 2-bromo-4,5-dimethoxybenzaldehyde
• Synonyms: 6-BROMO VERATRALDEHYDE; 6-Bromoveratraldehyde; 2-Bromo-4,5-dimethoxybenzaldehyde; 2-Bromo-4,5-dimethoxybenzaldehyde; 6-BroMoveratraldehyde; 6-溴藜芦醛

Database IDs

• CAS Number: 5392-10-9
• EC Number: 226-390-4
• MDL Number: MFCD00003301
• Beilstein Number: 2052355
• PubChem SID: 24849544; 160989406
• PubChem CID: 79351

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: 20.183428 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-152°C; 150 - 151°C; 150-151 °C(lit.)
• Hydrophobicity(logP): 2.329

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: BrC6H2-3,4-(OCH3)2CHO

DETAILS

MP Biomedicals - 05211783

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 155578

Packaging
5, 25 g in glass bottle