5-bromo-2-iodopyrimidine

• ChemBase ID: 17871
• Molecular Formular: C4H2BrIN2
• Molecular Mass: 284.88055
• Monoisotopic Mass: 283.84460807
• SMILES: c1c(cnc(n1)I)Br
• Canonical SMILES: Brc1cnc(nc1)I
• InChI: InChI=1S/C4H2BrIN2/c5-3-1-7-4(6)8-2-3/h1-2H
• InChIKey: ZEZKXPQIDURFKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-iodopyrimidine
• IUPAC Traditional name: 5-bromo-2-iodopyrimidine
• Synonyms: 5-Bromo-2-iodopyrimidine; 5-Bromo-2-iodo-pyrimidine; 5-Bromo-2-iodopyrimidine; 5-溴-2-碘嘧啶

Database IDs

• CAS Number: 183438-24-6
• MDL Number: MFCD01318111
• PubChem SID: 24882887; 160981178
• PubChem CID: 7006651

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8643486
• LogD (pH = 7.4): 1.8643486
• Log P: 1.8643486
• Molar Refractivity: 43.0482 cm^3
• Polarizability: 17.252792 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C; 100-102°C; 100-102°C; 99-103 °C(lit.); 99-103°C
• Hydrophobicity(logP): 1.083

Safety Information

• Storage Warning: Harmful/Irritant/Corrosive/Light Sensitive/Keep Cold; IRRITANT, LIGHT SENSITIVE; Light Sensitive
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/38; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C4H2BrIN2

DETAILS

Sigma Aldrich - 637750

Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

• Suzuki coupling component in liquid crystal synthesis: Chem. Commun, 2179 (1996). Precursor, via Suzuki coupling, of phenylene-pyrimidine alternating oligomers for blue light-emitting material: Org. Lett., 4, 513 (2002). For use in a series of pyrimidine containing linear molecules with novel photophysical properties, see: J. Org. Chem., 69, 8038 (2004).