4-bromo-3-iodobenzaldehyde

• ChemBase ID: 90925
• Molecular Formular: C7H4BrIO
• Molecular Mass: 310.91453
• Monoisotopic Mass: 309.84902475
• SMILES: Brc1c(cc(cc1)C=O)I
• Canonical SMILES: O=Cc1ccc(c(c1)I)Br
• InChI: InChI=1S/C7H4BrIO/c8-6-2-1-5(4-10)3-7(6)9/h1-4H
• InChIKey: ZFZAZPMPNMBBIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-iodobenzaldehyde
• IUPAC Traditional name: 4-bromo-3-iodobenzaldehyde
• Synonyms: 4-Bromo-3-iodobenzaldehyde

Database IDs

• CAS Number: 873387-81-6
• PubChem SID: 162077629
• PubChem CID: 56604193

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3834453
• LogD (pH = 7.4): 3.3834453
• Log P: 3.3834453
• Molar Refractivity: 53.6273 cm^3
• Polarizability: 20.545362 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful/Light Sensitive/Store under Argon