2-bromopropanamide

• ChemBase ID: 82005
• Molecular Formular: C3H6BrNO
• Molecular Mass: 151.98984
• Monoisotopic Mass: 150.96327582
• SMILES: O=C(C(Br)C)N
• Canonical SMILES: CC(C(=O)N)Br
• InChI: InChI=1S/C3H6BrNO/c1-2(4)3(5)6/h2H,1H3,(H2,5,6)
• InChIKey: AUHYZQCEIVEMFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromopropanamide
• IUPAC Traditional name: 2-bromopropanamide
• Synonyms: alpha-Bromopropionamide; 2-Bromopropanamide; 2-Bromopropionamide; 2-溴丙酰胺

Database IDs

• CAS Number: 5875-25-2
• MDL Number: MFCD00012376
• PubChem SID: 162069124; 24858679
• PubChem CID: 101118

CALCULATED PROPERTIES

• Acid pKa: 13.380811
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.261315
• LogD (pH = 7.4): 0.2613154
• Log P: 0.261315
• Molar Refractivity: 26.6965 cm^3
• Polarizability: 10.470498 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-125 °C(lit.)

Safety Information

• Storage Warning: Irritant
• RTECS: UE3168680
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 99%
• Linear Formula: CH3CH(Br)CONH2

DETAILS

Sigma Aldrich - 308595

Packaging
5, 25 g in glass bottle