2,6-dibromobenzaldehyde

• ChemBase ID: 50814
• Molecular Formular: C7H4Br2O
• Molecular Mass: 263.91406
• Monoisotopic Mass: 261.86288875
• SMILES: c1(c(Br)cccc1Br)C=O
• Canonical SMILES: O=Cc1c(Br)cccc1Br
• InChI: InChI=1S/C7H4Br2O/c8-6-2-1-3-7(9)5(6)4-10/h1-4H
• InChIKey: YDYNSAUGVGAOLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dibromobenzaldehyde
• IUPAC Traditional name: 2,6-dibromobenzaldehyde
• Synonyms: 2,6-Dibromobenzenecarbaldehyde; 2,6-Dibromobenzaldehyde

Database IDs

• CAS Number: 67713-23-9
• MDL Number: MFCD11040410
• PubChem SID: 162055577
• PubChem CID: 12648641

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2232535
• LogD (pH = 7.4): 3.2232535
• Log P: 3.2232535
• Molar Refractivity: 47.8876 cm^3
• Polarizability: 18.157278 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-91°C

Safety Information

• Storage Warning: Harmful/Light Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%; 95+%