3,5-dibromo-4-methoxybenzaldehyde

• ChemBase ID: 258595
• Molecular Formular: C8H6Br2O2
• Molecular Mass: 293.94004
• Monoisotopic Mass: 291.87345343
• SMILES: c1(c(cc(cc1Br)C=O)Br)OC
• Canonical SMILES: COc1c(Br)cc(cc1Br)C=O
• InChI: InChI=1S/C8H6Br2O2/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-4H,1H3
• InChIKey: CAGHJINSPMGDKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-4-methoxybenzaldehyde
• IUPAC Traditional name: 3,5-dibromo-4-methoxybenzaldehyde
• Synonyms: 3,5-dibromo-4-methoxybenzaldehyde

Database IDs

• CAS Number: 108940-96-1
• MDL Number: MFCD00858984
• PubChem SID: 164314505
• PubChem CID: 1494332

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.065582
• LogD (pH = 7.4): 3.065582
• Log P: 3.065582
• Molar Refractivity: 54.3508 cm^3
• Polarizability: 20.725554 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 2.977

Product Information

• Purity: 95%