2,6-dichloropyridine-3-carboxamide

• ChemBase ID: 142512
• Molecular Formular: C6H4Cl2N2O
• Molecular Mass: 191.01476
• Monoisotopic Mass: 189.97006812
• SMILES: c1cc(nc(c1C(=O)N)Cl)Cl
• Canonical SMILES: NC(=O)c1ccc(nc1Cl)Cl
• InChI: InChI=1S/C6H4Cl2N2O/c7-4-2-1-3(6(9)11)5(8)10-4/h1-2H,(H2,9,11)
• InChIKey: TZQZNPXAAMVOKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloropyridine-3-carboxamide
• IUPAC Traditional name: 2,6-dichloropyridine-3-carboxamide
• Synonyms: 2,6-Dichloronicotinamide; 2,6-Dichloropyridine-3-carboxamide; 2,6-Dichloronicotinamide; 2,6-二氯吡啶-3-甲酰胺; 2,6-二氯烟酰胺

Database IDs

• CAS Number: 62068-78-4
• MDL Number: MFCD03230010
• PubChem SID: 162236741
• PubChem CID: 22142778

CALCULATED PROPERTIES

• Acid pKa: 12.136718
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2546574
• LogD (pH = 7.4): 1.2546645
• Log P: 1.2546574
• Molar Refractivity: 44.7117 cm^3
• Polarizability: 16.313166 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-151 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C6H4Cl2N2O

DETAILS

Sigma Aldrich - 702145

Packaging
1, 5 g in glass bottle