2,3-dibromopropanamide

• ChemBase ID: 136584
• Molecular Formular: C3H5Br2NO
• Molecular Mass: 230.8859
• Monoisotopic Mass: 228.87378779
• SMILES: C(C(C(=O)N)Br)Br
• Canonical SMILES: NC(=O)C(CBr)Br
• InChI: InChI=1S/C3H5Br2NO/c4-1-2(5)3(6)7/h2H,1H2,(H2,6,7)
• InChIKey: DZQCMQRQFZXQKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromopropanamide
• IUPAC Traditional name: 2,3-dibromopropanamide
• Synonyms: 2,3-Dibromopropionamide; 2,3-二溴丙酰胺

Database IDs

• CAS Number: 15102-42-8
• EC Number: 239-153-5
• MDL Number: MFCD00031484
• Beilstein Number: 1749448
• PubChem SID: 162230854
• PubChem CID: 85798

CALCULATED PROPERTIES

• Acid pKa: 11.859771
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7544923
• LogD (pH = 7.4): 0.7545056
• Log P: 0.75449216
• Molar Refractivity: 34.2747 cm^3
• Polarizability: 13.628636 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-133°C

Safety Information

• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22-34; 36/37/38
• Safety Statements: 26-36/37/39-45; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338-P310
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 97%; 98% (CP)
• Empirical Formula (Hill Notation): C3H5Br2NO

DETAILS

Sigma Aldrich - 724203

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.