N-(5-bromopyridin-2-yl)acetamide

• ChemBase ID: 142253
• Molecular Formular: C7H7BrN2O
• Molecular Mass: 215.04728
• Monoisotopic Mass: 213.97417485
• SMILES: CC(=O)Nc1ccc(cn1)Br
• Canonical SMILES: CC(=O)Nc1ccc(cn1)Br
• InChI: InChI=1S/C7H7BrN2O/c1-5(11)10-7-3-2-6(8)4-9-7/h2-4H,1H3,(H,9,10,11)
• InChIKey: MJFCOXATGBYERZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-bromopyridin-2-yl)acetamide
• IUPAC Traditional name: N-(5-bromopyridin-2-yl)acetamide
• Synonyms: N-Acetylamino-5-bromo pyridine; 2-Acetylamino-5-bromopyridine; N-(5-Bromo-pyridin-2-yl)-acetamide; N-(5-Bromopyridin-2-yl)acetamide; 2-Acetamido-5-bromopyridine; 2-乙酰氨基-5-溴吡啶

Database IDs

• CAS Number: 7169-97-3
• MDL Number: MFCD00468968
• PubChem SID: 162236483; 24883916; 24883459
• PubChem CID: 293097

CALCULATED PROPERTIES

• Acid pKa: 12.151816
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.356229
• LogD (pH = 7.4): 1.3564832
• Log P: 1.356494
• Molar Refractivity: 46.7004 cm^3
• Polarizability: 17.239136 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-179 °C; 175-179 °C(lit.); 175-179°C

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 22-36/37/38-43
• Safety Statements: 26-36/37; 26-36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H7BrN2O

DETAILS

Sigma Aldrich - 646407

Packaging
1, 10 g in glass bottle

Sigma Aldrich - 652970

Packaging
1, 10 g in glass bottle