N'-(2-chloroacetyl)-3-methylbenzohydrazide

• ChemBase ID: 251172
• Molecular Formular: C10H11ClN2O2
• Molecular Mass: 226.65954
• Monoisotopic Mass: 226.05090528
• SMILES: C(=O)(NNC(=O)CCl)c1cc(ccc1)C
• Canonical SMILES: ClCC(=O)NNC(=O)c1cccc(c1)C
• InChI: InChI=1S/C10H11ClN2O2/c1-7-3-2-4-8(5-7)10(15)13-12-9(14)6-11/h2-5H,6H2,1H3,(H,12,14)(H,13,15)
• InChIKey: SCRGVCPJZXIKBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04545070
• PubChem SID: 164307082
• PubChem CID: 965973

CALCULATED PROPERTIES

• Acid pKa: 7.9192095
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2837396
• LogD (pH = 7.4): 1.1851405
• Log P: 1.2852019
• Molar Refractivity: 57.7967 cm^3
• Polarizability: 21.707737 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.423

Product Information

• Purity: 95%