N'-(2-chloroacetyl)benzohydrazide

• ChemBase ID: 84454
• Molecular Formular: C9H9ClN2O2
• Molecular Mass: 212.63296
• Monoisotopic Mass: 212.03525522
• SMILES: N(C(=O)c1ccccc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)NNC(=O)c1ccccc1
• InChI: InChI=1S/C9H9ClN2O2/c10-6-8(13)11-12-9(14)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,13)(H,12,14)
• InChIKey: WGMBYJNNXDASJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 50677-24-2
• MDL Number: MFCD00452826
• PubChem SID: 162071570
• PubChem CID: 736972

CALCULATED PROPERTIES

• Acid pKa: 7.75768
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7696613
• LogD (pH = 7.4): 0.6349724
• Log P: 0.77178055
• Molar Refractivity: 52.7555 cm^3
• Polarizability: 19.955843 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 0.924

Product Information

• Purity: 95%