[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]hydrazine

• ChemBase ID: 8049
• Molecular Formular: C7H3F7N2
• Molecular Mass: 248.1009424
• Monoisotopic Mass: 248.01844565
• SMILES: c1(c(c(c(c(c1F)F)C(F)(F)F)F)F)NN
• Canonical SMILES: NNc1c(F)c(F)c(c(c1F)F)C(F)(F)F
• InChI: InChI=1S/C7H3F7N2/c8-2-1(7(12,13)14)3(9)5(11)6(16-15)4(2)10/h16H,15H2
• InChIKey: TVSDZBUZBHRNBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]hydrazine
• IUPAC Traditional name: [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]hydrazine
• Synonyms: 2,3,5,6-Tetrafluoro-4-hydrazinobenzotrifluoride; 2,3,5,6-Tetrafluoro-4-(trifluoromethyl)phenylhydrazine; 2,3,5,6-Tetrafluoro-4-(trifluoromethyl)phenyl-hydrazine; α,α,α,2,3,5,6-Heptafluoro-p-tolylhydrazine; α,α,α,2,3,5,6-七氟-p-甲苯基肼

Database IDs

• CAS Number: 1868-85-5
• MDL Number: MFCD00012368
• PubChem SID: 160971356
• PubChem CID: 298179

CALCULATED PROPERTIES

• Acid pKa: 11.480825
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.734214
• LogD (pH = 7.4): 2.752345
• Log P: 2.8135448
• Molar Refractivity: 42.604 cm^3
• Polarizability: 14.000862 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-83 °C(lit.); 82-83°C; 84°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CF3C6F4NHNH2