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

• ChemBase ID: 97506
• Molecular Formular: C7H6F3N3O2
• Molecular Mass: 221.1366496
• Monoisotopic Mass: 221.04121111
• SMILES: FC(c1cc(c(cc1)NN)[N+](=O)[O-])(F)F
• Canonical SMILES: NNc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C7H6F3N3O2/c8-7(9,10)4-1-2-5(12-11)6(3-4)13(14)15/h1-3,12H,11H2
• InChIKey: WJBJSMUUWDXKBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-nitro-4-(trifluoromethyl)phenyl]hydrazine
• IUPAC Traditional name: [2-nitro-4-(trifluoromethyl)phenyl]hydrazine
• Synonyms: 4-Hydrazino-3-nitrobenzotrifluoride; 2-Nitro-4-(trifluoromethyl)phenylhydrazine; [2-nitro-4-(trifluoromethyl)phenyl]hydrazine

Database IDs

• CAS Number: 1513-50-4
• MDL Number: MFCD00622442
• PubChem SID: 162084113
• PubChem CID: 3838097

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

Physical Property

• Hydrophobicity(logP): 2.724

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 91%