2-bromobenzene-1,3-dicarbaldehyde

• ChemBase ID: 88254
• Molecular Formular: C8H5BrO2
• Molecular Mass: 213.0281
• Monoisotopic Mass: 211.9472914
• SMILES: Brc1c(cccc1C=O)C=O
• Canonical SMILES: O=Cc1cccc(c1Br)C=O
• InChI: InChI=1S/C8H5BrO2/c9-8-6(4-10)2-1-3-7(8)5-11/h1-5H
• InChIKey: RZUSSKMZLHKMHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromobenzene-1,3-dicarbaldehyde
• IUPAC Traditional name: 2-bromobenzene-1,3-dicarbaldehyde
• Synonyms: 2-Bromobenzene-1,3-dialdehyde; 2,6-Diformylbromobenzene; 2-Bromobenzene-1,3-dicarboxaldehyde

Database IDs

• CAS Number: 79839-49-9
• PubChem SID: 162075239
• PubChem CID: 11435812

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: 17.023722 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive