5-bromo-2,4-dichloropyrimidine

• ChemBase ID: 6543
• Molecular Formular: C4HBrCl2N2
• Molecular Mass: 227.87414
• Monoisotopic Mass: 225.8700154
• SMILES: c1(cnc(nc1Cl)Cl)Br
• Canonical SMILES: Clc1ncc(c(n1)Cl)Br
• InChI: InChI=1S/C4HBrCl2N2/c5-2-1-8-4(7)9-3(2)6/h1H
• InChIKey: SIKXIUWKPGWBBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,4-dichloropyrimidine
• IUPAC Traditional name: 5-bromo-2,4-dichloropyrimidine
• Synonyms: 5-Bromo-2,4-dichloropyrimidine; 5-Bromo-2,4-dichloropyrimidine; 5-Bromo-2,4-dichloro-pyrimidine; 5-Bromo-2,4-dichloropyrimidine; 5-Bromo-2,6-dichloropyrimidine; 2,4-Dichloro-5-bromopyrimidineSee B684030; 2,4-Dichloro-5-bromopyrimidine; NSC 152517; 5-Bromo-2,4-dichloropyrimidineSee D433775; 5-Bromo-2,4-dichloro-pyrimidine; 5-溴-2,4-二氯嘧啶

Database IDs

• CAS Number: 36082-50-5
• EC Number: 000-000-0
• MDL Number: MFCD00127818
• Beilstein Number: 124441
• PubChem SID: 160969850; 24865926
• PubChem CID: 289973

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5512602
• LogD (pH = 7.4): 2.5512602
• Log P: 2.5512602
• Molar Refractivity: 41.7098 cm^3
• Polarizability: 15.717974 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ether; Toluene
• Apperance: Colourless Oil
• Melting Point: 29 - 30°C; 29-30 °C(lit.); 29-30°C; 29-30°C; 29-30°C
• Boiling Point: 128 °C/15 mmHg(lit.); 128°C/15mm; 128°C/5mm; 128°C/15mm
• Flash Point: >110°C(230°F); 113 °C; 113°C; 235.4 °F
• Density: 1.781; 1.781 g/mL at 25 °C(lit.)
• Refractive Index: 1.6030; n20/D 1.603(lit.)
• Hydrophobicity(logP): 1.893

Safety Information

• Storage Warning: Corrosive/Toxic/Lachrymatory/Light Sensitive/Keep Cold; KEEP COLD, LACHRYMATOR, CORROSIVE, AVOID SKIN CONTACT
• European Hazard Symbols: Toxic (T)
• UN Number: 2923; 3265; UN2923
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 23/24/25-34; 25-34
• Safety Statements: 20-26-36/37/39-45; 26-27-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301 + H311 + H331-H314; H301-H314-H318
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P280-P301 + P310-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P2 (EN 143) respirator cartridges, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2923 8/PG 2

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C4HBrCl2N2

DETAILS

Sigma Aldrich - 416762

Application
Starting material for the synthesis of trisubstituted pyrimidines via a combination of nucleophilic substitution and palladium-catalyzed aryl cross-coupling.1
Packaging
5, 25 g in glass bottle