4-(2-methylpropoxy)benzohydrazide

• ChemBase ID: 21671
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: C(=O)(c1ccc(OCC(C)C)cc1)NN
• Canonical SMILES: NNC(=O)c1ccc(cc1)OCC(C)C
• InChI: InChI=1S/C11H16N2O2/c1-8(2)7-15-10-5-3-9(4-6-10)11(14)13-12/h3-6,8H,7,12H2,1-2H3,(H,13,14)
• InChIKey: BMAFPTCNYPHNMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methylpropoxy)benzohydrazide
• IUPAC Traditional name: 4-(2-methylpropoxy)benzohydrazide
• Synonyms: 4-Isobutoxybenzohydrazide; 4-Isobutoxy-benzoic acid hydrazide

Database IDs

• CAS Number: 91430-26-1
• MDL Number: MFCD00455386
• PubChem SID: 160984978
• PubChem CID: 2063431

CALCULATED PROPERTIES

• Acid pKa: 14.506981
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6130948
• LogD (pH = 7.4): 1.6140304
• Log P: 1.6140423
• Molar Refractivity: 59.8279 cm^3
• Polarizability: 22.627068 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 1.889

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%