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

• ChemBase ID: 94124
• Molecular Formular: C7H7ClF3N3O2
• Molecular Mass: 257.5975896
• Monoisotopic Mass: 257.01788882
• SMILES: N(c1c(cc(cc1)C(F)(F)F)[N+](=O)[O-])N.Cl
• Canonical SMILES: NNc1ccc(cc1[N+](=O)[O-])C(F)(F)F.Cl
• InChI: InChI=1S/C7H6F3N3O2.ClH/c8-7(9,10)4-1-2-5(12-11)6(3-4)13(14)15;/h1-3,12H,11H2;1H
• InChIKey: MWOFKTUJKVGNJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04966802
• PubChem SID: 162080779
• PubChem CID: 16495354

CALCULATED PROPERTIES

• Acid pKa: 14.12286
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.766921
• LogD (pH = 7.4): 2.8303003
• Log P: 2.832721
• Molar Refractivity: 49.0631 cm^3
• Polarizability: 16.238567 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant