1-(2,3,5,6-tetrafluorophenyl)-1H-imidazole

• ChemBase ID: 138803
• Molecular Formular: C9H4F4N2
• Molecular Mass: 216.1350728
• Monoisotopic Mass: 216.03106102
• SMILES: c1cn(cn1)c1c(c(cc(c1F)F)F)F
• Canonical SMILES: Fc1cc(F)c(c(c1F)n1cncc1)F
• InChI: InChI=1S/C9H4F4N2/c10-5-3-6(11)8(13)9(7(5)12)15-2-1-14-4-15/h1-4H
• InChIKey: LMGDDTFQPQTOIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3,5,6-tetrafluorophenyl)-1H-imidazole
• IUPAC Traditional name: 1-(2,3,5,6-tetrafluorophenyl)imidazole
• Synonyms: 1-(2,3,5,6-Tetrafluorophenyl)imidazole; 1-(2,3,5,6-四氟苯基)咪唑

Database IDs

• CAS Number: 124005-68-1
• MDL Number: MFCD00134429
• PubChem SID: 162233054; 24863466
• PubChem CID: 688180

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1930131
• LogD (pH = 7.4): 1.784242
• Log P: 1.8189
• Molar Refractivity: 54.872 cm^3
• Polarizability: 16.465267 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-94 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C9H4F4N2