[2-(trifluoromethyl)phenyl]hydrazine

• ChemBase ID: 9242
• Molecular Formular: C7H7F3N2
• Molecular Mass: 176.1390896
• Monoisotopic Mass: 176.05613289
• SMILES: c1ccc(c(c1)NN)C(F)(F)F
• Canonical SMILES: NNc1ccccc1C(F)(F)F
• InChI: InChI=1S/C7H7F3N2/c8-7(9,10)5-3-1-2-4-6(5)12-11/h1-4,12H,11H2
• InChIKey: JSWQDLBFVSTSIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(trifluoromethyl)phenyl]hydrazine
• IUPAC Traditional name: [2-(trifluoromethyl)phenyl]hydrazine
• Synonyms: 2-(Trifluoromethyl)phenylhydrazine; 2-(Trifluoromethyl)phenylhydrazine 98%; 2-(Trifluoromethyl)phenylhydrazine; 1-[2-(trifluoromethyl)phenyl]hydrazine; 2-(三氟甲基)苯肼

Database IDs

• CAS Number: 365-34-4
• MDL Number: MFCD00052687
• PubChem SID: 24869512; 160972549
• PubChem CID: 520800

CALCULATED PROPERTIES

• Acid pKa: 18.315796
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.10267
• LogD (pH = 7.4): 2.2406328
• Log P: 2.2427368
• Molar Refractivity: 41.7384 cm^3
• Polarizability: 14.08499 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-58°C; 56-60 °C(lit.)

Safety Information

• Storage Warning: Irritant; IRRITANT, IRRITANT-HARMFUL
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: CF3C6H4NHNH2

DETAILS

Sigma Aldrich - 459127

Packaging
1, 5 g in glass bottle
Application
A useful intermediate employed in the preparation of biologically active azoles1,2 and aminoguanidine derivatives.3