6-bromopyridine-2-carboxamide

• ChemBase ID: 28675
• Molecular Formular: C6H5BrN2O
• Molecular Mass: 201.0207
• Monoisotopic Mass: 199.95852479
• SMILES: c1(cccc(n1)Br)C(=O)N
• Canonical SMILES: Brc1cccc(n1)C(=O)N
• InChI: InChI=1S/C6H5BrN2O/c7-5-3-1-2-4(9-5)6(8)10/h1-3H,(H2,8,10)
• InChIKey: HWRUOHMDYQEWOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromopyridine-2-carboxamide
• IUPAC Traditional name: 6-bromopyridine-2-carboxamide
• Synonyms: 6-Bromopyridine-2-carboxylic acid amide; 6-Bromopicolinamide; 6-Bromo-2-carbamoylpyridine; 6-Bromopyridine-2-carboxamide 98%; 6-Bromopyridine-2-carboxylic acid amide; 6-Bromopyridine-2-carboxamide; 2-溴-6-吡啶甲酰胺; 6-溴吡啶甲酰胺; 6-溴吡啶-2-甲酰胺

Database IDs

• CAS Number: 25194-52-9
• MDL Number: MFCD00234154
• PubChem SID: 160991982
• PubChem CID: 21961408

CALCULATED PROPERTIES

• Acid pKa: 13.864311
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.96633863
• LogD (pH = 7.4): 0.96633875
• Log P: 0.96633863
• Molar Refractivity: 41.0725 cm^3
• Polarizability: 15.313952 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-138 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-28-45; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H5BrN2O

DETAILS

Sigma Aldrich - 714526

Packaging
1 g in glass bottle