2-bromo-2-chloroacetaldehyde

• ChemBase ID: 162785
• Molecular Formular: C2H2BrClO
• Molecular Mass: 157.39368
• Monoisotopic Mass: 155.89775436
• SMILES: BrC(C=O)Cl
• Canonical SMILES: ClC(C=O)Br
• InChI: InChI=1S/C2H2BrClO/c3-2(4)1-5/h1-2H
• InChIKey: HGDYZULTRRRRFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2-chloroacetaldehyde
• IUPAC Traditional name: 2-bromo-2-chloroacetaldehyde
• Synonyms: 2-Bromo-2-chloroacetaldehyde; Bromochloroacetaldehyde

Database IDs

• CAS Number: 98136-99-3
• PubChem SID: 162256920
• PubChem CID: 542763

CALCULATED PROPERTIES

• Acid pKa: 10.340492
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.5177741
• LogD (pH = 7.4): 0.51728314
• Log P: 0.51778036
• Molar Refractivity: 24.5107 cm^3
• Polarizability: 9.542512 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B682095

A dihalogen-substitued acetaldehyde (HA). Classified as a disinfection byproduct (DBP), commonly found in water treatment plants.

REFERENCES

• Krasner, S.W. et al.: Water Quality Tech. Conf., 1592 (2001)