2-(4-chloro-3-methylphenoxy)propanehydrazide

• ChemBase ID: 27219
• Molecular Formular: C10H13ClN2O2
• Molecular Mass: 228.67542
• Monoisotopic Mass: 228.06655535
• SMILES: C(=O)(C(Oc1cc(c(cc1)Cl)C)C)NN
• Canonical SMILES: NNC(=O)C(Oc1ccc(c(c1)C)Cl)C
• InChI: InChI=1S/C10H13ClN2O2/c1-6-5-8(3-4-9(6)11)15-7(2)10(14)13-12/h3-5,7H,12H2,1-2H3,(H,13,14)
• InChIKey: IGKBZGMXZGEDDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 125096-54-0
• MDL Number: MFCD03423139
• PubChem SID: 160990526
• PubChem CID: 3699842

CALCULATED PROPERTIES

• Acid pKa: 11.506683
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8749708
• LogD (pH = 7.4): 1.876307
• Log P: 1.8763698
• Molar Refractivity: 59.252 cm^3
• Polarizability: 22.822922 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