2-(2,4,6-trichlorophenoxy)acetohydrazide

• ChemBase ID: 27328
• Molecular Formular: C8H7Cl3N2O2
• Molecular Mass: 269.51238
• Monoisotopic Mass: 267.95731051
• SMILES: c1(c(cc(cc1Cl)Cl)Cl)OCC(=O)NN
• Canonical SMILES: NNC(=O)COc1c(Cl)cc(cc1Cl)Cl
• InChI: InChI=1S/C8H7Cl3N2O2/c9-4-1-5(10)8(6(11)2-4)15-3-7(14)13-12/h1-2H,3,12H2,(H,13,14)
• InChIKey: VQKAUKMRXXSHLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4,6-trichlorophenoxy)acetohydrazide
• IUPAC Traditional name: 2-(2,4,6-trichlorophenoxy)acetohydrazide
• Synonyms: 2-(2,4,6-Trichlorophenoxy)acetohydrazide

Database IDs

• MDL Number: MFCD03423246
• PubChem SID: 160990635
• PubChem CID: 4504152

CALCULATED PROPERTIES

• Acid pKa: 9.992551
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.000824
• LogD (pH = 7.4): 2.0012543
• Log P: 2.0022736
• Molar Refractivity: 59.3265 cm^3
• Polarizability: 23.193855 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false