2-bromo-4-iodobenzaldehyde

• ChemBase ID: 68698
• Molecular Formular: C7H4BrIO
• Molecular Mass: 310.91453
• Monoisotopic Mass: 309.84902475
• SMILES: C(=O)c1c(cc(cc1)I)Br
• Canonical SMILES: O=Cc1ccc(cc1Br)I
• InChI: InChI=1S/C7H4BrIO/c8-7-3-6(9)2-1-5(7)4-10/h1-4H
• InChIKey: NOXWSLYZGNDHGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-iodobenzaldehyde
• IUPAC Traditional name: 2-bromo-4-iodobenzaldehyde
• Synonyms: 2-Bromo-4-iodobenzaldehyde

Database IDs

• CAS Number: 261903-03-1
• MDL Number: MFCD07779025
• PubChem SID: 162034428
• PubChem CID: 44828499

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: 20.54138 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%