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

• ChemBase ID: 233390
• Molecular Formular: C9H8Cl2N2O2
• Molecular Mass: 247.07802
• Monoisotopic Mass: 245.99628287
• SMILES: C(=O)(NNC(=O)CCl)c1cc(Cl)ccc1
• Canonical SMILES: ClCC(=O)NNC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C9H8Cl2N2O2/c10-5-8(14)12-13-9(15)6-2-1-3-7(11)4-6/h1-4H,5H2,(H,12,14)(H,13,15)
• InChIKey: YPRQSTVGQGTHSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N'-(2-chloroacetyl)benzohydrazide
• IUPAC Traditional name: 3-chloro-N'-(2-chloroacetyl)benzohydrazide
• Synonyms: 3-chloro-N'-(chloroacetyl)benzohydrazide

Database IDs

• CAS Number: 63002-49-3
• MDL Number: MFCD02580952
• PubChem SID: 164289300
• PubChem CID: 2113078

CALCULATED PROPERTIES

• Acid pKa: 6.88438
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3603015
• LogD (pH = 7.4): 0.8825093
• Log P: 1.3758253
• Molar Refractivity: 57.5603 cm^3
• Polarizability: 21.907663 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 1.839

Product Information

• Purity: 95%