2,4,6-trifluoropyrimidine

• ChemBase ID: 8295
• Molecular Formular: C4HF3N2
• Molecular Mass: 134.0593496
• Monoisotopic Mass: 134.0091827
• SMILES: c1(cc(nc(n1)F)F)F
• Canonical SMILES: Fc1cc(F)nc(n1)F
• InChI: InChI=1S/C4HF3N2/c5-2-1-3(6)9-4(7)8-2/h1H
• InChIKey: NTSYSQNAPGMSIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trifluoropyrimidine
• IUPAC Traditional name: 2,4,6-trifluoropyrimidine
• Synonyms: 2,4,6-Trifluoropyrimidine 98%; 2,4,6-Trifluoropyrimidine; 2,4,6-Trifluoropyrimidine; 2,4,6-三氟嘧啶

Database IDs

• CAS Number: 696-82-2
• EC Number: 211-801-1
• MDL Number: MFCD00039705
• Beilstein Number: 607190
• PubChem SID: 160971602
• PubChem CID: 69677

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7439618
• LogD (pH = 7.4): 1.7439618
• Log P: 1.7439618
• Molar Refractivity: 26.0481 cm^3
• Polarizability: 8.177328 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100-102°C; 100-102°C
• Flash Point: >100°C
• Refractive Index: 1.405; 1.4050

Safety Information

• Storage Warning: Corrosive; IRRITANT; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98%