2-bromo-4,5-diethoxybenzaldehyde

• ChemBase ID: 26095
• Molecular Formular: C11H13BrO3
• Molecular Mass: 273.12312
• Monoisotopic Mass: 272.00480628
• SMILES: c1(c(cc(c(c1)OCC)OCC)Br)C=O
• Canonical SMILES: CCOc1cc(C=O)c(cc1OCC)Br
• InChI: InChI=1S/C11H13BrO3/c1-3-14-10-5-8(7-13)9(12)6-11(10)15-4-2/h5-7H,3-4H2,1-2H3
• InChIKey: VUYKUJPMDHPGFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4,5-diethoxybenzaldehyde
• IUPAC Traditional name: 2-bromo-4,5-diethoxybenzaldehyde
• Synonyms: 2-Bromo-4,5-diethoxybenzaldehyde

Database IDs

• CAS Number: 91335-51-2
• MDL Number: MFCD02256846
• PubChem SID: 160989402
• PubChem CID: 819972

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8527741
• LogD (pH = 7.4): 2.8527741
• Log P: 2.8527741
• Molar Refractivity: 62.6884 cm^3
• Polarizability: 23.800278 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 72°C
• Hydrophobicity(logP): 3.387

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%