2-(4-chloro-3,5-dimethylphenoxy)acetohydrazide

• ChemBase ID: 21589
• Molecular Formular: C10H13ClN2O2
• Molecular Mass: 228.67542
• Monoisotopic Mass: 228.06655535
• SMILES: c1(c(cc(cc1C)OCC(=O)NN)C)Cl
• Canonical SMILES: NNC(=O)COc1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C10H13ClN2O2/c1-6-3-8(4-7(2)10(6)11)15-5-9(14)13-12/h3-4H,5,12H2,1-2H3,(H,13,14)
• InChIKey: IESQBZMQMDXTCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3,5-dimethylphenoxy)acetohydrazide
• IUPAC Traditional name: 2-(4-chloro-3,5-dimethylphenoxy)acetohydrazide
• Synonyms: 2-(4-Chloro-3,5-dimethylphenoxy)acetohydrazide

Database IDs

• CAS Number: 156867-62-8
• MDL Number: MFCD00705188
• PubChem SID: 160984896
• PubChem CID: 692251

CALCULATED PROPERTIES

• Acid pKa: 11.593141
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8196077
• LogD (pH = 7.4): 1.8209721
• Log P: 1.821027
• Molar Refractivity: 59.7993 cm^3
• Polarizability: 22.748783 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false