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

• ChemBase ID: 25799
• Molecular Formular: C10H13ClN2O2
• Molecular Mass: 228.67542
• Monoisotopic Mass: 228.06655535
• SMILES: C(=O)(C(Oc1c(cc(cc1)Cl)C)C)NN
• Canonical SMILES: NNC(=O)C(Oc1ccc(cc1C)Cl)C
• InChI: InChI=1S/C10H13ClN2O2/c1-6-5-8(11)3-4-9(6)15-7(2)10(14)13-12/h3-5,7H,12H2,1-2H3,(H,13,14)
• InChIKey: JSWSUAXAZWIIAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 36304-48-0
• MDL Number: MFCD01248816
• PubChem SID: 160989106
• PubChem CID: 3746548

CALCULATED PROPERTIES

• Acid pKa: 11.507414
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8749708
• LogD (pH = 7.4): 1.8763071
• Log P: 1.8763698
• Molar Refractivity: 59.252 cm^3
• Polarizability: 22.824116 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