2-[4-(2-methylpropoxy)phenyl]acetohydrazide

• ChemBase ID: 53776
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: C(=O)(NN)Cc1ccc(OCC(C)C)cc1
• Canonical SMILES: NNC(=O)Cc1ccc(cc1)OCC(C)C
• InChI: InChI=1S/C12H18N2O2/c1-9(2)8-16-11-5-3-10(4-6-11)7-12(15)14-13/h3-6,9H,7-8,13H2,1-2H3,(H,14,15)
• InChIKey: PLYKLQRNDLKGJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methylpropoxy)phenyl]acetohydrazide
• IUPAC Traditional name: 2-[4-(2-methylpropoxy)phenyl]acetohydrazide
• Synonyms: 2-[4-(2-Methylpropoxy)phenyl]acetohydrazide

Database IDs

• CAS Number: 61904-59-4
• MDL Number: MFCD18157667
• PubChem SID: 162058539
• PubChem CID: 12343625

CALCULATED PROPERTIES

• Acid pKa: 12.392902
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5924345
• LogD (pH = 7.4): 1.5941813
• Log P: 1.5942078
• Molar Refractivity: 63.8793 cm^3
• Polarizability: 24.683662 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118 °C; 116-118°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%