2-bromo-N,2-dimethylpropanamide

• ChemBase ID: 90169
• Molecular Formular: C5H10BrNO
• Molecular Mass: 180.043
• Monoisotopic Mass: 178.99457595
• SMILES: O=C(C(Br)(C)C)NC
• Canonical SMILES: CNC(=O)C(Br)(C)C
• InChI: InChI=1S/C5H10BrNO/c1-5(2,6)4(8)7-3/h1-3H3,(H,7,8)
• InChIKey: JJDUHFSDEPSCOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N,2-dimethylpropanamide
• IUPAC Traditional name: 2-bromo-N,2-dimethylpropanamide
• Synonyms: 2-Bromo-N-methylisobutyramide; 2-Bromo-N,2-dimethylpropanamide

Database IDs

• CAS Number: 69959-88-2
• MDL Number: MFCD03413096
• PubChem SID: 162077009
• PubChem CID: 287560

CALCULATED PROPERTIES

• Acid pKa: 13.243291
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9177569
• LogD (pH = 7.4): 0.9177564
• Log P: 0.9177569
• Molar Refractivity: 36.3065 cm^3
• Polarizability: 14.022868 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-39°C°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%