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

• ChemBase ID: 251263
• Molecular Formular: C9H8Cl2N2O2
• Molecular Mass: 247.07802
• Monoisotopic Mass: 245.99628287
• SMILES: c1(C(=O)NNC(=O)CCl)c(Cl)cccc1
• Canonical SMILES: ClCC(=O)NNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C9H8Cl2N2O2/c10-5-8(14)12-13-9(15)6-3-1-2-4-7(6)11/h1-4H,5H2,(H,12,14)(H,13,15)
• InChIKey: UJMJNAWUKFYFQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 52093-13-7
• MDL Number: MFCD07310137
• PubChem SID: 164307173
• PubChem CID: 4848731

CALCULATED PROPERTIES

• Acid pKa: 6.8912516
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3605399
• LogD (pH = 7.4): 0.88590574
• Log P: 1.3758253
• Molar Refractivity: 57.5603 cm^3
• Polarizability: 21.92324 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 167°C
• Hydrophobicity(logP): 1.009

Product Information

• Purity: 95%