dibromopropanediamide

• ChemBase ID: 166981
• Molecular Formular: C3H4Br2N2O2
• Molecular Mass: 259.88406
• Monoisotopic Mass: 257.86395138
• SMILES: C(C(=O)N)(C(=O)N)(Br)Br
• Canonical SMILES: NC(=O)C(C(=O)N)(Br)Br
• InChI: InChI=1S/C3H4Br2N2O2/c4-3(5,1(6)8)2(7)9/h(H2,6,8)(H2,7,9)
• InChIKey: SWHQVMGRXIYDSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibromopropanediamide
• IUPAC Traditional name: dibromopropanediamide
• Synonyms: 2,2-Dibromopropanediamide; 2,2-Dibromomalonamide; Dibromomalonic Acid Diamide; Dibromo Malonamide; Dibromomalonamide; 2,2-二溴-丙二酰胺

Database IDs

• CAS Number: 73003-80-2
• EC Number: 277-205-9
• MDL Number: MFCD00014803
• Beilstein Number: 1770873
• PubChem SID: 162261114
• PubChem CID: 175375

CALCULATED PROPERTIES

• Acid pKa: 10.037357
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.53287053
• LogD (pH = 7.4): -0.5335116
• Log P: -0.53286237
• Molar Refractivity: 38.2212 cm^3
• Polarizability: 15.094564 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202-207°C

Safety Information

• Storage Warning: Moisture & Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%

DETAILS

Toronto Research Chemicals - D425600

An antimicrobial agent-a compound for lipophilic fluid systems for fabric care.

REFERENCES

• Curini, M., et al.: Synlett, 813 (2000)
• Marigo, M., et al.: Chem. Eur. J., 10, 2133 (2000)
• The combination with triethyl phosphite is a useful reagent for the phosphorylation of alcohols: J. Org. Chem., 28, 481 (1963):