4-bromopyrimidine

• ChemBase ID: 63092
• Molecular Formular: C4H3BrN2
• Molecular Mass: 158.98402
• Monoisotopic Mass: 157.94796011
• SMILES: n1c(ccnc1)Br
• Canonical SMILES: Brc1ccncn1
• InChI: InChI=1S/C4H3BrN2/c5-4-1-2-6-3-7-4/h1-3H
• InChIKey: XDADSGBUZWZQQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromopyrimidine
• IUPAC Traditional name: 4-bromopyrimidine
• Synonyms: 4-Bromopyrimidine

Database IDs

• CAS Number: 31462-56-3
• MDL Number: MFCD09749817
• PubChem SID: 162028831
• PubChem CID: 12752220

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0239973
• LogD (pH = 7.4): 1.02401
• Log P: 1.0240101
• Molar Refractivity: 31.1873 cm^3
• Polarizability: 11.557914 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: >95%; 98%