N'-(2-chloroacetyl)-2-(4-methylphenoxy)acetohydrazide

• ChemBase ID: 14384
• Molecular Formular: C11H13ClN2O3
• Molecular Mass: 256.68552
• Monoisotopic Mass: 256.06146997
• SMILES: c1(ccc(cc1)C)OCC(=O)NNC(=O)CCl
• Canonical SMILES: ClCC(=O)NNC(=O)COc1ccc(cc1)C
• InChI: InChI=1S/C11H13ClN2O3/c1-8-2-4-9(5-3-8)17-7-11(16)14-13-10(15)6-12/h2-5H,6-7H2,1H3,(H,13,15)(H,14,16)
• InChIKey: VAGFSPQXKMUQMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-chloroacetyl)-2-(4-methylphenoxy)acetohydrazide
• IUPAC Traditional name: N'-(2-chloroacetyl)-2-(4-methylphenoxy)acetohydrazide
• Synonyms: Chloro-acetic acid N'-(2-p-tolyloxy-acetyl)-hydrazide

Database IDs

• CAS Number: 436095-87-3
• MDL Number: MFCD04035422
• PubChem SID: 160977691
• PubChem CID: 3168027

CALCULATED PROPERTIES

• Acid pKa: 7.9957614
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.94670457
• LogD (pH = 7.4): 0.862094
• Log P: 0.94793105
• Molar Refractivity: 63.0883 cm^3
• Polarizability: 24.467321 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false