2-chloropyridine-3-carboxamide

• ChemBase ID: 49257
• Molecular Formular: C6H5ClN2O
• Molecular Mass: 156.5697
• Monoisotopic Mass: 156.00904047
• SMILES: c1(C(=O)N)c(nccc1)Cl
• Canonical SMILES: NC(=O)c1cccnc1Cl
• InChI: InChI=1S/C6H5ClN2O/c7-5-4(6(8)10)2-1-3-9-5/h1-3H,(H2,8,10)
• InChIKey: ZQZAHPFFZWEUCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloropyridine-3-carboxamide
• IUPAC Traditional name: 2-chloropyridine-3-carboxamide
• Synonyms: 2-Chloronicotinamide; 2-Chloronicotinamide; 2-Chloropyridine-3-carboxamide; 2-氯烟酰胺

Database IDs

• CAS Number: 10366-35-5
• EC Number: 233-808-9
• MDL Number: MFCD00006237
• Beilstein Number: 119026
• PubChem SID: 24851586; 162054020
• PubChem CID: 82588

CALCULATED PROPERTIES

• Acid pKa: 12.174006
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.43043423
• LogD (pH = 7.4): 0.43044204
• Log P: 0.43043554
• Molar Refractivity: 38.8456 cm^3
• Polarizability: 14.286902 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-167°C; 164-167 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 90%; 95+%; 98%; 98+%
• Empirical Formula (Hill Notation): C6H5ClN2O

DETAILS

Sigma Aldrich - 193216

Packaging
5, 25 g in glass bottle