1-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]hydrazine

• ChemBase ID: 7712
• Molecular Formular: C8H8F3N3O2
• Molecular Mass: 235.1632296
• Monoisotopic Mass: 235.05686117
• SMILES: c1c(cc(c(c1)N(N)C)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1N(N)C)C(F)(F)F
• InChI: InChI=1S/C8H8F3N3O2/c1-13(12)6-3-2-5(8(9,10)11)4-7(6)14(15)16/h2-4H,12H2,1H3
• InChIKey: GBBAZCATUSUQOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]hydrazine
• IUPAC Traditional name: 1-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]hydrazine
• Synonyms: N-Methyl-N-[2-nitro-4-(trifluoromethyl)phenyl] hydrazine; N-Methyl-N-[2-nitro-4-(trifluoromethyl)phenyl]hydrazine 97%; N-Methyl-N-[2-nitro-4-(trifluoromethyl)phenyl]hydrazine; N-甲基-N-[2-硝基-4-(三氟甲基)苯基]肼

Database IDs

• CAS Number: 120940-43-4
• MDL Number: MFCD00052691
• PubChem SID: 160971019
• PubChem CID: 2775458

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0959237
• LogD (pH = 7.4): 2.22767
• Log P: 2.2296371
• Molar Refractivity: 61.8642 cm^3
• Polarizability: 18.010746 Å^3
• Polar Surface Area: 72.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-67°C; 68-70°C
• Boiling Point: 68-70°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%