2-(4-tert-butylphenoxy)propanehydrazide

• ChemBase ID: 27206
• Molecular Formular: C13H20N2O2
• Molecular Mass: 236.3101
• Monoisotopic Mass: 236.15247789
• SMILES: C(=O)(C(Oc1ccc(C(C)(C)C)cc1)C)NN
• Canonical SMILES: NNC(=O)C(Oc1ccc(cc1)C(C)(C)C)C
• InChI: InChI=1S/C13H20N2O2/c1-9(12(16)15-14)17-11-7-5-10(6-8-11)13(2,3)4/h5-9H,14H2,1-4H3,(H,15,16)
• InChIKey: BZNCKHGNOQBBRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenoxy)propanehydrazide
• IUPAC Traditional name: 2-(4-tert-butylphenoxy)propanehydrazide
• Synonyms: 2-(4-tert-Butylphenoxy)propanohydrazide

Database IDs

• CAS Number: 125096-56-2
• MDL Number: MFCD02269953
• PubChem SID: 160990513
• PubChem CID: 4987864

CALCULATED PROPERTIES

• Acid pKa: 12.568931
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3025625
• LogD (pH = 7.4): 2.3039398
• Log P: 2.30396
• Molar Refractivity: 68.0719 cm^3
• Polarizability: 26.44832 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false