2-bromo-N-(propan-2-yl)acetamide

• ChemBase ID: 57274
• Molecular Formular: C5H10BrNO
• Molecular Mass: 180.043
• Monoisotopic Mass: 178.99457595
• SMILES: C(=O)(NC(C)C)CBr
• Canonical SMILES: BrCC(=O)NC(C)C
• InChI: InChI=1S/C5H10BrNO/c1-4(2)7-5(8)3-6/h4H,3H2,1-2H3,(H,7,8)
• InChIKey: ZLDCRYWMEQJDGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-bromo-N-isopropylacetamide
• Synonyms: 2-Bromo-N-isopropylacetamide; 2-Bromo-N-isopropyl-acetamide

Database IDs

• CAS Number: 75726-96-4
• MDL Number: MFCD06800256
• PubChem SID: 162062037
• PubChem CID: 12509261

CALCULATED PROPERTIES

• Acid pKa: 13.161685
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.68960977
• LogD (pH = 7.4): 0.6896091
• Log P: 0.68960977
• Molar Refractivity: 36.2667 cm^3
• Polarizability: 14.019833 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%