2-[5-methyl-2-(propan-2-yl)phenoxy]acetohydrazide

• ChemBase ID: 21645
• Molecular Formular: C12H18N2O2
• Molecular Mass: 222.28352
• Monoisotopic Mass: 222.13682783
• SMILES: c1(c(ccc(c1)C)C(C)C)OCC(=O)NN
• Canonical SMILES: NNC(=O)COc1cc(C)ccc1C(C)C
• InChI: InChI=1S/C12H18N2O2/c1-8(2)10-5-4-9(3)6-11(10)16-7-12(15)14-13/h4-6,8H,7,13H2,1-3H3,(H,14,15)
• InChIKey: XNNCMHHVTBHQHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-methyl-2-(propan-2-yl)phenoxy]acetohydrazide
• IUPAC Traditional name: 2-(2-isopropyl-5-methylphenoxy)acetohydrazide
• Synonyms: 2-(2-Isopropyl-5-methylphenoxy)acetohydrazide; (2-Isopropyl-5-methyl-phenoxy)-acetic acid hydrazide

Database IDs

• CAS Number: 75843-51-5
• MDL Number: MFCD00587500
• PubChem SID: 160984952
• PubChem CID: 728509

CALCULATED PROPERTIES

• Acid pKa: 12.610985
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9471521
• LogD (pH = 7.4): 1.9485497
• Log P: 1.9485701
• Molar Refractivity: 64.1441 cm^3
• Polarizability: 24.532345 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.735

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%