2-bromo-5-fluoropyrimidine

• ChemBase ID: 64751
• Molecular Formular: C4H2BrFN2
• Molecular Mass: 176.9744832
• Monoisotopic Mass: 175.93853829
• SMILES: n1c(ncc(c1)F)Br
• Canonical SMILES: Fc1cnc(nc1)Br
• InChI: InChI=1S/C4H2BrFN2/c5-4-7-1-3(6)2-8-4/h1-2H
• InChIKey: ANSMRNCOBLTNBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-fluoropyrimidine
• IUPAC Traditional name: 2-bromo-5-fluoropyrimidine
• Synonyms: 2-Bromo-5-fluoro-1,3-diazine; 2-Bromo-5-fluoropyrimidine

Database IDs

• CAS Number: 947533-45-1
• MDL Number: MFCD09835164
• PubChem SID: 162030490
• PubChem CID: 26344048

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2510406
• LogD (pH = 7.4): 1.2510406
• Log P: 1.2510406
• Molar Refractivity: 31.0362 cm^3
• Polarizability: 11.544012 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%