5-bromopyrimidine

• ChemBase ID: 10764
• Molecular Formular: C4H3BrN2
• Molecular Mass: 158.98402
• Monoisotopic Mass: 157.94796011
• SMILES: c1(cncnc1)Br
• Canonical SMILES: Brc1cncnc1
• InChI: InChI=1S/C4H3BrN2/c5-4-1-6-3-7-2-4/h1-3H
• InChIKey: GYCPLYCTMDTEPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopyrimidine
• IUPAC Traditional name: 5-bromopyrimidine
• Synonyms: 5-Bromopyrimidine; 5-Bromo-1,3-diazine; 5-Bromo-pyrimidine; 5-Bromopyrimidine; 5-溴嘧啶

Database IDs

• CAS Number: 4595-59-9
• EC Number: 224-992-1
• MDL Number: MFCD00006117
• Beilstein Number: 107326
• PubChem SID: 24851024; 24853108; 160974071
• PubChem CID: 78344

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8184822
• LogD (pH = 7.4): 0.818488
• Log P: 0.81848806
• Molar Refractivity: 30.3451 cm^3
• Polarizability: 11.515734 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: white to light yellow powder; Yellow Solid
• Melting Point: 67-73 °C(lit.); 69-72°C; 69-74°C; 69-74°C; 70-72°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: IRRITANT, KEEP COLD; Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: true; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 97%; 98%; 99%
• Grade: purum
• Empirical Formula (Hill Notation): C4H3BrN2

DETAILS

Sigma Aldrich - 219142

Packaging
25 g in poly bottle
5 g in glass bottle