[4-methanesulfonyl-2-(trifluoromethyl)phenyl]hydrazine hydrochloride

• ChemBase ID: 22523
• Molecular Formular: C8H10ClF3N2O2S
• Molecular Mass: 290.6904096
• Monoisotopic Mass: 290.01036091
• SMILES: c1c(cc(c(c1)NN)C(F)(F)F)S(=O)(=O)C.Cl
• Canonical SMILES: NNc1ccc(cc1C(F)(F)F)S(=O)(=O)C.Cl
• InChI: InChI=1S/C8H9F3N2O2S.ClH/c1-16(14,15)5-2-3-7(13-12)6(4-5)8(9,10)11;/h2-4,13H,12H2,1H3;1H
• InChIKey: OHHMYCJWWSZBOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-methanesulfonyl-2-(trifluoromethyl)phenyl]hydrazine hydrochloride
• IUPAC Traditional name: [4-methanesulfonyl-2-(trifluoromethyl)phenyl]hydrazine hydrochloride
• Synonyms: (4-Methylsulfonyl-2-trifluoromethyl)-phenylhydrazine hydrochloride

Database IDs

• MDL Number: MFCD09750910
• PubChem SID: 160985830
• PubChem CID: 22316723

CALCULATED PROPERTIES

• Acid pKa: 15.590058
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0453033
• LogD (pH = 7.4): 1.0824256
• Log P: 1.0830455
• Molar Refractivity: 55.742 cm^3
• Polarizability: 20.2188 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false