5-bromo-4-chloropyrimidine

• ChemBase ID: 63373
• Molecular Formular: C4H2BrClN2
• Molecular Mass: 193.42908
• Monoisotopic Mass: 191.90898775
• SMILES: c1ncnc(Cl)c1Br
• Canonical SMILES: Brc1cncnc1Cl
• InChI: InChI=1S/C4H2BrClN2/c5-3-1-7-2-8-4(3)6/h1-2H
• InChIKey: WTVLUSWQWGHYIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-chloropyrimidine
• IUPAC Traditional name: 5-bromo-4-chloropyrimidine
• Synonyms: 4-Chloro-5-bromopyrimidine; 5-bromo-4-chloropyrimidine

Database IDs

• CAS Number: 56181-39-6
• MDL Number: MFCD09750158
• PubChem SID: 162029112
• PubChem CID: 12270078

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6427027
• LogD (pH = 7.4): 1.6427099
• Log P: 1.64271
• Molar Refractivity: 36.2112 cm^3
• Polarizability: 13.594264 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.176

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%