2-[4-(butan-2-yl)phenoxy]acetohydrazide

• ChemBase ID: 21662
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: C(=O)(NN)COc1ccc(cc1)C(CC)C
• Canonical SMILES: CCC(c1ccc(cc1)OCC(=O)NN)C
• InChI: InChI=1S/C12H18N2O2/c1-3-9(2)10-4-6-11(7-5-10)16-8-12(15)14-13/h4-7,9H,3,8,13H2,1-2H3,(H,14,15)
• InChIKey: LHAGSMCHWJZCGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(butan-2-yl)phenoxy]acetohydrazide
• IUPAC Traditional name: 2-[4-(sec-butyl)phenoxy]acetohydrazide
• Synonyms: 2-[4-(sec-Butyl)phenoxy]acetohydrazide

Database IDs

• MDL Number: MFCD04593262
• PubChem SID: 160984969
• PubChem CID: 4552778

CALCULATED PROPERTIES

• Acid pKa: 12.339072
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8782994
• LogD (pH = 7.4): 1.8796949
• Log P: 1.8797174
• Molar Refractivity: 63.7039 cm^3
• Polarizability: 24.607828 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false