4-tert-butyl-N'-(2-chloroacetyl)benzohydrazide

• ChemBase ID: 251388
• Molecular Formular: C13H17ClN2O2
• Molecular Mass: 268.73928
• Monoisotopic Mass: 268.09785547
• SMILES: C(=O)(NNC(=O)CCl)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: ClCC(=O)NNC(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C13H17ClN2O2/c1-13(2,3)10-6-4-9(5-7-10)12(18)16-15-11(17)8-14/h4-7H,8H2,1-3H3,(H,15,17)(H,16,18)
• InChIKey: YYEKYRASPNSQDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-N'-(2-chloroacetyl)benzohydrazide
• IUPAC Traditional name: 4-tert-butyl-N'-(2-chloroacetyl)benzohydrazide
• Synonyms: 4-tert-butyl-N'-(chloroacetyl)benzohydrazide

Database IDs

• MDL Number: MFCD01121183
• PubChem SID: 164307298
• PubChem CID: 7131777

CALCULATED PROPERTIES

• Acid pKa: 8.197337
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3160653
• LogD (pH = 7.4): 2.2604063
• Log P: 2.3168368
• Molar Refractivity: 71.4214 cm^3
• Polarizability: 27.193394 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 119°C
• Hydrophobicity(logP): 2.75

Product Information

• Purity: 95%