2-bromo-2-methylpropanamide

• ChemBase ID: 60250
• Molecular Formular: C4H8BrNO
• Molecular Mass: 166.01642
• Monoisotopic Mass: 164.97892588
• SMILES: C(=O)(C(Br)(C)C)N
• Canonical SMILES: NC(=O)C(Br)(C)C
• InChI: InChI=1S/C4H8BrNO/c1-4(2,5)3(6)7/h1-2H3,(H2,6,7)
• InChIKey: WTRIMJTZOOLIFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2-methylpropanamide
• IUPAC Traditional name: 2-bromo-2-methylpropanamide
• Synonyms: 2-Bromo-2-methylpropanamide; 2-Bromo-2,2-dimethylacetamide; 2-Bromo-2-methylpropionamide; 2-Bromo-2-methylpropanamide; 2-Bromoisobutyramide; 2-溴-2,2-二甲基乙酰胺; 2-溴异丁酰胺; 2-溴-2-甲基丙酰胺

Database IDs

• CAS Number: 7462-74-0
• MDL Number: MFCD08234837
• PubChem SID: 162025991
• PubChem CID: 101235

CALCULATED PROPERTIES

• Acid pKa: 13.518168
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6940809
• LogD (pH = 7.4): 0.6940812
• Log P: 0.6940809
• Molar Refractivity: 31.4098 cm^3
• Polarizability: 12.24042 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-149 °C; 145-149°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Light Sensitive/Store under Argon
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C4H8BrNO

DETAILS

Sigma Aldrich - 701262

Packaging
5, 25 g in glass bottle