2,4,5-trifluoropyrimidine

• ChemBase ID: 32061
• Molecular Formular: C4HF3N2
• Molecular Mass: 134.0593496
• Monoisotopic Mass: 134.0091827
• SMILES: c1(nc(c(cn1)F)F)F
• Canonical SMILES: Fc1ncc(c(n1)F)F
• InChI: InChI=1S/C4HF3N2/c5-2-1-8-4(7)9-3(2)6/h1H
• InChIKey: LYBDHGMSPQBSNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trifluoropyrimidine
• IUPAC Traditional name: 2,4,5-trifluoropyrimidine
• Synonyms: 2,4,5-Trifluoropyrimidine

Database IDs

• CAS Number: 17573-79-4
• MDL Number: MFCD11845791
• PubChem SID: 160995368
• PubChem CID: 12797307

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3500311
• LogD (pH = 7.4): 1.3500311
• Log P: 1.3500311
• Molar Refractivity: 25.0334 cm^3
• Polarizability: 8.178184 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 88-91°C/23mm

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: 98%