4,6-dichloro-5-fluoropyrimidine

• ChemBase ID: 54909
• Molecular Formular: C4HCl2FN2
• Molecular Mass: 166.9685432
• Monoisotopic Mass: 165.95008162
• SMILES: c1(c(ncnc1Cl)Cl)F
• Canonical SMILES: Clc1ncnc(c1F)Cl
• InChI: InChI=1S/C4HCl2FN2/c5-3-2(7)4(6)9-1-8-3/h1H
• InChIKey: DGMIGAHDDPJOPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-5-fluoropyrimidine
• IUPAC Traditional name: 4,6-dichloro-5-fluoropyrimidine
• Synonyms: 4,6-Dichloro-5-fluoropyrimidine; 4,6-Dichloro-5-fluoro-1,3-diazine

Database IDs

• CAS Number: 213265-83-9
• MDL Number: MFCD08056331
• PubChem SID: 162059672
• PubChem CID: 11286675

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8408811
• LogD (pH = 7.4): 1.8408811
• Log P: 1.8408811
• Molar Refractivity: 34.6709 cm^3
• Polarizability: 12.456221 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 50-60°C/14mm
• Flash Point: 91°C

Safety Information

• Storage Warning: Corrosive/Harmful/Lachrymatory; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >96%; 96%; 98%