4-chloro-N'-(2-chloroacetyl)benzohydrazide

• ChemBase ID: 42561
• Molecular Formular: C9H8Cl2N2O2
• Molecular Mass: 247.07802
• Monoisotopic Mass: 245.99628287
• SMILES: C(=O)(NNC(=O)CCl)c1ccc(cc1)Cl
• Canonical SMILES: ClCC(=O)NNC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C9H8Cl2N2O2/c10-5-8(14)12-13-9(15)6-1-3-7(11)4-2-6/h1-4H,5H2,(H,12,14)(H,13,15)
• InChIKey: SNTDMGMZOXNPPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N'-(2-chloroacetyl)benzohydrazide
• IUPAC Traditional name: 4-chloro-N'-(2-chloroacetyl)benzohydrazide
• Synonyms: 4-Chloro-N'-(2-chloroacetyl)benzenecarbohydrazide; N'1-(2-chloroacetyl)-4-chlorobenzene-1-carbohydrazide; 4-chloro-N'-(2-chloroacetyl)benzohydrazide

Database IDs

• CAS Number: 50677-27-5
• MDL Number: MFCD00793105
• PubChem SID: 162047324
• PubChem CID: 521292

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 6.882241
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3602266
• LogD (pH = 7.4): 0.8814523
• Log P: 1.3758253
• Molar Refractivity: 57.5603 cm^3
• Polarizability: 21.910313 Å^3
• Polar Surface Area: 58.2 Å^2

PROPERTIES

Physical Property

• Melting Point: 183 - 184 °C; 183-184°C
• Hydrophobicity(logP): 1.839

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 93%