2-[4-(propan-2-yl)phenoxy]propanehydrazide

• ChemBase ID: 27205
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: C(=O)(C(Oc1ccc(cc1)C(C)C)C)NN
• Canonical SMILES: NNC(=O)C(Oc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C12H18N2O2/c1-8(2)10-4-6-11(7-5-10)16-9(3)12(15)14-13/h4-9H,13H2,1-3H3,(H,14,15)
• InChIKey: BIIGHQRXOSJTAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(propan-2-yl)phenoxy]propanehydrazide
• IUPAC Traditional name: 2-(4-isopropylphenoxy)propanehydrazide
• Synonyms: 2-(4-Isopropylphenoxy)propanohydrazide

Database IDs

• CAS Number: 667412-84-2
• MDL Number: MFCD03423132
• PubChem SID: 160990512
• PubChem CID: 5018791

CALCULATED PROPERTIES

• Acid pKa: 12.519475
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0025153
• LogD (pH = 7.4): 2.0038924
• Log P: 2.003913
• Molar Refractivity: 63.5968 cm^3
• Polarizability: 24.607832 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