[2-(trifluoromethoxy)phenyl]hydrazine hydrochloride

• ChemBase ID: 54348
• Molecular Formular: C7H8ClF3N2O
• Molecular Mass: 228.5994296
• Monoisotopic Mass: 228.02772523
• SMILES: c1ccc(c(c1)OC(F)(F)F)NN.Cl
• Canonical SMILES: NNc1ccccc1OC(F)(F)F.Cl
• InChI: InChI=1S/C7H7F3N2O.ClH/c8-7(9,10)13-6-4-2-1-3-5(6)12-11;/h1-4,12H,11H2;1H
• InChIKey: HKJKYLCWAFIGNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(trifluoromethoxy)phenyl]hydrazine hydrochloride
• IUPAC Traditional name: [2-(trifluoromethoxy)phenyl]hydrazine hydrochloride
• Synonyms: (2-Trifluoromethoxy-phenyl)-hydrazine hydrochloride

Database IDs

• CAS Number: 133115-76-1
• MDL Number: MFCD07782063
• PubChem SID: 162059111
• PubChem CID: 19889891

CALCULATED PROPERTIES

• Acid pKa: 17.70116
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7180634
• LogD (pH = 7.4): 2.7949264
• Log P: 2.796
• Molar Refractivity: 38.835 cm^3
• Polarizability: 14.880725 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%