6-chloropyridine-2-carboxamide

• ChemBase ID: 50513
• Molecular Formular: C6H5ClN2O
• Molecular Mass: 156.5697
• Monoisotopic Mass: 156.00904047
• SMILES: c1(cccc(n1)Cl)C(=O)N
• Canonical SMILES: Clc1cccc(n1)C(=O)N
• InChI: InChI=1S/C6H5ClN2O/c7-5-3-1-2-4(9-5)6(8)10/h1-3H,(H2,8,10)
• InChIKey: GIVBFKYXAXLZBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloropyridine-2-carboxamide
• IUPAC Traditional name: 6-chloropyridine-2-carboxamide
• Synonyms: 6-Chloropyridine-2-carboxylic acid amide; 2-Carbamoyl-6-chloropyridine; 6-Chloropyridine-2-carboxamide; 6-chloro-2-pyridinecarboxamide; 6-Chloropyridine-2-carboxamide; 6-chloropicolinamide

Database IDs

• CAS Number: 7059-61-2; 70593-61-2
• MDL Number: MFCD00708892
• PubChem SID: 162055276
• PubChem CID: 302933

CALCULATED PROPERTIES

• Acid pKa: 13.85458
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.81628585
• LogD (pH = 7.4): 0.816286
• Log P: 0.81628585
• Molar Refractivity: 38.4736 cm^3
• Polarizability: 14.277257 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C; 136-139°C
• Hydrophobicity(logP): 0.925

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%