2-(4-chlorophenyl)acetohydrazide

• ChemBase ID: 21666
• Molecular Formular: C8H9ClN2O
• Molecular Mass: 184.62286
• Monoisotopic Mass: 184.0403406
• SMILES: C(=O)(NN)Cc1ccc(Cl)cc1
• Canonical SMILES: NNC(=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C8H9ClN2O/c9-7-3-1-6(2-4-7)5-8(12)11-10/h1-4H,5,10H2,(H,11,12)
• InChIKey: ZXTSFZRZKFXXRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)acetohydrazide
• IUPAC Traditional name: 2-(4-chlorophenyl)acetohydrazide
• Synonyms: 2-(4-Chlorophenyl)acetohydrazide

Database IDs

• CAS Number: 57676-51-4
• MDL Number: MFCD00157887
• PubChem SID: 160984973
• PubChem CID: 456734

CALCULATED PROPERTIES

• Acid pKa: 11.825252
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1098464
• LogD (pH = 7.4): 1.1115761
• Log P: 1.1116204
• Molar Refractivity: 48.4767 cm^3
• Polarizability: 18.524609 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C; 170 (lit) °C
• Hydrophobicity(logP): 0.857

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%