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

• ChemBase ID: 233375
• Molecular Formular: C9H8ClN3O4
• Molecular Mass: 257.63052
• Monoisotopic Mass: 257.02033343
• SMILES: [N+](=O)(c1ccc(C(=O)NNC(=O)CCl)cc1)[O-]
• Canonical SMILES: ClCC(=O)NNC(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H8ClN3O4/c10-5-8(14)11-12-9(15)6-1-3-7(4-2-6)13(16)17/h1-4H,5H2,(H,11,14)(H,12,15)
• InChIKey: XMXPKWWBXQQICE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 50677-28-6
• MDL Number: MFCD00429596
• PubChem SID: 164289285
• PubChem CID: 3674437

CALCULATED PROPERTIES

• Acid pKa: 6.9761767
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.69914514
• LogD (pH = 7.4): 0.2638659
• Log P: 0.71176475
• Molar Refractivity: 60.0802 cm^3
• Polarizability: 22.004171 Å^3
• Polar Surface Area: 104.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.099

Product Information

• Purity: 95%