3-chloro-5-(trifluoromethyl)pyridine-2-carbohydrazide

• ChemBase ID: 43425
• Molecular Formular: C7H5ClF3N3O
• Molecular Mass: 239.5823096
• Monoisotopic Mass: 239.00732414
• SMILES: c1(cnc(c(c1)Cl)C(=O)NN)C(F)(F)F
• Canonical SMILES: NNC(=O)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C7H5ClF3N3O/c8-4-1-3(7(9,10)11)2-13-5(4)6(15)14-12/h1-2H,12H2,(H,14,15)
• InChIKey: GHCOCPNXYZRGAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(trifluoromethyl)pyridine-2-carbohydrazide
• IUPAC Traditional name: 3-chloro-5-(trifluoromethyl)pyridine-2-carbohydrazide
• Synonyms: 3-Chloro-5-(trifluoromethyl)-2-pyridinecarbohydrazide

Database IDs

• MDL Number: MFCD10758083
• PubChem SID: 162048188
• PubChem CID: 25918919

CALCULATED PROPERTIES

• Acid pKa: 12.617208
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.176963
• LogD (pH = 7.4): 1.1774726
• Log P: 1.1774815
• Molar Refractivity: 47.8701 cm^3
• Polarizability: 17.171997 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107 °C; 105-107°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >90%