N-[(4-chlorophenyl)methyl]-1-(hydrazinecarbonyl)formamide

• ChemBase ID: 246630
• Molecular Formular: C9H10ClN3O2
• Molecular Mass: 227.6476
• Monoisotopic Mass: 227.04615426
• SMILES: C(=O)(C(=O)NCc1ccc(Cl)cc1)NN
• Canonical SMILES: NNC(=O)C(=O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C9H10ClN3O2/c10-7-3-1-6(2-4-7)5-12-8(14)9(15)13-11/h1-4H,5,11H2,(H,12,14)(H,13,15)
• InChIKey: PDXLQZCHWSEKJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chlorophenyl)methyl]-1-(hydrazinecarbonyl)formamide
• IUPAC Traditional name: N-[(4-chlorophenyl)methyl]-1-(hydrazinecarbonyl)formamide
• Synonyms: N-[(4-chlorophenyl)methyl]-1-(hydrazinecarbonyl)formamide

Database IDs

• MDL Number: MFCD09441700
• PubChem SID: 164302540
• PubChem CID: 17202100

CALCULATED PROPERTIES

• Acid pKa: 9.619089
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.37781015
• LogD (pH = 7.4): 0.37576246
• Log P: 0.37808138
• Molar Refractivity: 56.8812 cm^3
• Polarizability: 21.634235 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): -0.595

Product Information

• Purity: 95%