2,4,6-trichloro-5-fluoropyrimidine

• ChemBase ID: 294822
• Molecular Formular: C4Cl3FN2
• Molecular Mass: 201.4136032
• Monoisotopic Mass: 199.91110927
• SMILES: Fc1c(Cl)nc(Cl)nc1Cl
• Canonical SMILES: Clc1nc(Cl)c(c(n1)Cl)F
• InChI: InChI=1S/C4Cl3FN2/c5-2-1(8)3(6)10-4(7)9-2
• InChIKey: XXBZSPPWTVRISV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trichloro-5-fluoropyrimidine
• IUPAC Traditional name: 2,4,6-trichloro-5-fluoropyrimidine
• Synonyms: 2,4,6-Trichloro-5-fluoropyrimidine

Database IDs

• CAS Number: 6693-08-9
• MDL Number: MFCD11040435
• PubChem SID: 180680353
• PubChem CID: 13388993

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7494314
• LogD (pH = 7.4): 2.7494314
• Log P: 2.7494314
• Molar Refractivity: 40.1695 cm^3
• Polarizability: 14.577484 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%