5-bromo-3-iodo-2-methoxybenzaldehyde

• ChemBase ID: 61736
• Molecular Formular: C8H6BrIO2
• Molecular Mass: 340.94051
• Monoisotopic Mass: 339.85958943
• SMILES: c1(c(c(cc(c1)Br)I)OC)C=O
• Canonical SMILES: O=Cc1cc(Br)cc(c1OC)I
• InChI: InChI=1S/C8H6BrIO2/c1-12-8-5(4-11)2-6(9)3-7(8)10/h2-4H,1H3
• InChIKey: DWCUASQBQQZNIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-iodo-2-methoxybenzaldehyde
• IUPAC Traditional name: 5-bromo-3-iodo-2-methoxybenzaldehyde
• Synonyms: 5-Bromo-3-iodo-2-methoxybenzaldehyde

Database IDs

• MDL Number: MFCD02257474
• PubChem SID: 162027477
• PubChem CID: 19577741

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.225774
• LogD (pH = 7.4): 3.225774
• Log P: 3.225774
• Molar Refractivity: 60.0905 cm^3
• Polarizability: 23.109892 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98 °C; 96-98°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%