4-chloropyridine-2-carbohydrazide

• ChemBase ID: 21389
• Molecular Formular: C6H6ClN3O
• Molecular Mass: 171.58434
• Monoisotopic Mass: 171.01993951
• SMILES: c1cnc(cc1Cl)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc(Cl)ccn1
• InChI: InChI=1S/C6H6ClN3O/c7-4-1-2-9-5(3-4)6(11)10-8/h1-3H,8H2,(H,10,11)
• InChIKey: JORBLRWFTPDRLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloropyridine-2-carbohydrazide
• IUPAC Traditional name: 4-chloropyridine-2-carbohydrazide
• Synonyms: 4-Chloro-pyridine-2-carboxylic acid hydrazide; 4-Chloro-pyridine-2-carboxylic acid hydrazide; 4-Chloro-2-(hydrazinecarbonyl)pyridine 98%; 4-Chloropicolinohydrazide

Database IDs

• CAS Number: 73771-11-6
• MDL Number: MFCD01704394
• PubChem SID: 160984696
• PubChem CID: 72711

CALCULATED PROPERTIES

• Acid pKa: 13.63358
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.29905507
• LogD (pH = 7.4): 0.2996255
• Log P: 0.299633
• Molar Refractivity: 41.8964 cm^3
• Polarizability: 15.65564 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-167°C; 170-172°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H6ClN3O

DETAILS

Sigma Aldrich - ADE000343

Other Notes
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