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

• ChemBase ID: 27220
• Molecular Formular: C11H15ClN2O2
• Molecular Mass: 242.702
• Monoisotopic Mass: 242.08220541
• SMILES: C(=O)(C(Oc1cc(c(c(c1)C)Cl)C)C)NN
• Canonical SMILES: NNC(=O)C(Oc1cc(C)c(c(c1)C)Cl)C
• InChI: InChI=1S/C11H15ClN2O2/c1-6-4-9(5-7(2)10(6)12)16-8(3)11(15)14-13/h4-5,8H,13H2,1-3H3,(H,14,15)
• InChIKey: XDAQXAPOGMEXLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 302949-31-1
• MDL Number: MFCD01848842
• PubChem SID: 160990527
• PubChem CID: 2789724

CALCULATED PROPERTIES

• Acid pKa: 11.660925
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3883927
• LogD (pH = 7.4): 2.389742
• Log P: 2.3897913
• Molar Refractivity: 64.2932 cm^3
• Polarizability: 24.580479 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