2,5-dibromopyrimidine

• ChemBase ID: 66549
• Molecular Formular: C4H2Br2N2
• Molecular Mass: 237.88008
• Monoisotopic Mass: 235.85847207
• SMILES: c1(ncc(cn1)Br)Br
• Canonical SMILES: Brc1ncc(cn1)Br
• InChI: InChI=1S/C4H2Br2N2/c5-3-1-7-4(6)8-2-3/h1-2H
• InChIKey: XAHITOJPIWZJHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dibromopyrimidine
• IUPAC Traditional name: 2,5-dibromopyrimidine
• Synonyms: 2,5-Dibromopyrimidine; 2,5-Dibromopyrimidine

Database IDs

• CAS Number: 32779-37-6
• MDL Number: MFCD08275684
• PubChem SID: 162032287
• PubChem CID: 10955588

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8770912
• LogD (pH = 7.4): 1.8770912
• Log P: 1.8770912
• Molar Refractivity: 38.4426 cm^3
• Polarizability: 14.803918 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-86 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C4H2Br2N2

DETAILS

Sigma Aldrich - 740381

包装
1 g in glass bottle