N'-(2-chloroacetyl)-4-cyanobenzohydrazide

• ChemBase ID: 284323
• Molecular Formular: C10H8ClN3O2
• Molecular Mass: 237.64242
• Monoisotopic Mass: 237.03050419
• SMILES: C(=O)(NNC(=O)CCl)c1ccc(C#N)cc1
• Canonical SMILES: ClCC(=O)NNC(=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C10H8ClN3O2/c11-5-9(15)13-14-10(16)8-3-1-7(6-12)2-4-8/h1-4H,5H2,(H,13,15)(H,14,16)
• InChIKey: HNQYHWRVFPEPHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-chloroacetyl)-4-cyanobenzohydrazide
• IUPAC Traditional name: N'-(2-chloroacetyl)-4-cyanobenzohydrazide
• Synonyms: N'-(2-chloroacetyl)-4-cyanobenzohydrazide

Database IDs

• MDL Number: MFCD20502129
• PubChem SID: 180669854
• PubChem CID: 54595951

CALCULATED PROPERTIES

• Acid pKa: 6.5871716
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5977573
• LogD (pH = 7.4): -0.0062841093
• Log P: 0.62787676
• Molar Refractivity: 58.4771 cm^3
• Polarizability: 21.81824 Å^3
• Polar Surface Area: 81.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 0.825

Product Information

• Purity: 95%