5-bromobenzene-1,3-dicarbaldehyde

• ChemBase ID: 286855
• Molecular Formular: C8H5BrO2
• Molecular Mass: 213.0281
• Monoisotopic Mass: 211.9472914
• SMILES: O=Cc1cc(Br)cc(C=O)c1
• Canonical SMILES: O=Cc1cc(C=O)cc(c1)Br
• InChI: InChI=1S/C8H5BrO2/c9-8-2-6(4-10)1-7(3-8)5-11/h1-5H
• InChIKey: QAQOLRCTTDVBAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromobenzene-1,3-dicarbaldehyde
• IUPAC Traditional name: 5-bromobenzene-1,3-dicarbaldehyde
• Synonyms: 5-Bromoisophthalaldehyde

Database IDs

• CAS Number: 120173-41-3
• MDL Number: MFCD08690086
• PubChem SID: 180672386
• PubChem CID: 14383230

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1670032
• LogD (pH = 7.4): 2.1670032
• Log P: 2.1670032
• Molar Refractivity: 46.8488 cm^3
• Polarizability: 17.018702 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%