5-bromo-2,4-difluoropyrimidine

• ChemBase ID: 32059
• Molecular Formular: C4HBrF2N2
• Molecular Mass: 194.9649464
• Monoisotopic Mass: 193.92911648
• SMILES: c1(nc(c(cn1)Br)F)F
• Canonical SMILES: Fc1ncc(c(n1)F)Br
• InChI: InChI=1S/C4HBrF2N2/c5-2-1-8-4(7)9-3(2)6/h1H
• InChIKey: UPACQRCORIQBTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,4-difluoropyrimidine
• IUPAC Traditional name: 5-bromo-2,4-difluoropyrimidine
• Synonyms: 5-Bromo-2,4-difluoropyrimidine

Database IDs

• CAS Number: 903131-29-3
• MDL Number: MFCD07787386
• PubChem SID: 160995366
• PubChem CID: 2763284

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9760817
• LogD (pH = 7.4): 1.9760817
• Log P: 1.9760817
• Molar Refractivity: 32.4398 cm^3
• Polarizability: 11.4512615 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT, LACHRYMATOR
• TSCA Listed: false

Product Information

• Purity: 98%