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Home> Encyclopedia >Agrochemical Intermediates>Pharmaceutical Intermediates>Organic Intermediate
5-Bromopyrimidine structure
5-Bromopyrimidine structure

5-Bromopyrimidine

Iupac Name:5-bromopyrimidine
CAS No.: 4595-59-9
Molecular Weight:158.986
Modify Date.: 2022-11-29 12:52
Introduction: Intermediate fr life science products Attributes For further information please contact us Contact 5-Bromopyrimidine Preparation Products And Raw materials Raw materials View more+
1. Names and Identifiers
1.1 Name
5-Bromopyrimidine
1.2 Synonyms

5-BROMOISATINIC ANHYDRIDE 5-bromo-pyrimidin PYRIMIDINE, 2-BROMO- PYRIMIDINE, 5-BROMO- Pyrimidine,5-bromo-(6CI,7CI,8CI,9CI)

1.3 CAS No.
4595-59-9
1.4 CID
78344
1.5 EINECS(EC#)
224-992-1
1.6 Molecular Formula
C4H3BrN2 (isomer)
1.7 Inchi
InChI=1S/C4H3BrN2/c5-4-1-6-3-7-2-4/h1-3H
1.8 InChIkey
GYCPLYCTMDTEPU-UHFFFAOYSA-N
1.9 Canonical Smiles
C1=C(C=NC=N1)Br
1.10 Isomers Smiles
C1=C(C=NC=N1)Br
2. Properties
2.1 Density
1.726
2.1 Melting point
69-73℃
2.1 Boiling point
201.4 °C at 760 mmHg
2.1 Refractive index
1.568
2.1 Flash Point
98 C
2.1 Precise Quality
157.94800
2.1 PSA
25.78000
2.1 logP
1.23910
2.1 Solubility
Soluble in chloroform.
2.2 Appearance
Yellow to beige-brown Crystalline Powder or Chunks
2.3 Storage
Ambient temperatures.
2.4 Chemical Properties
Yellow Solid
2.5 Color/Form
Yellow to beige-brown
2.6 pKa
1.40±0.10(Predicted)
2.7 Water Solubility
soluble in chloroform.
2.8 Stability
Stable at room temperature in closed containers under normal storage and handling conditions.
2.9 StorageTemp
Keep Cold
3. Use and Manufacturing
3.1 Usage
Intermediate fr life science products Attributes For further information please contact us Contact 5-Bromopyrimidine Preparation Products And Raw materials Raw materials
4. Safety and Handling
4.1 Symbol
GHS07;
4.1 Hazard Codes
Xi
4.1 Signal Word
Warning
4.1 Risk Statements
R36/38
4.1 Safety Statements
S26;S37/39
4.1 Hazard Class
IRRITANT, KEEP COLD
4.1 Hazard Declaration
H315; H319; H335
4.1 RIDADR
25kgs
4.1 Caution Statement
P261-P305 + P351 + P338
4.1 WGK Germany
3
4.1 Specification

The 5-Bromopyrimidine with the cas number 4595-59-9, is also called Pyrimidine, 5-bromo-. It belongs to the following product categories: (1)Halide; (2)Pyridines, Pyrimidines, Purines and Pteredines; (3)Halides; (4)Pyrazines, Pyrimidines & Pyridazines; (5)Aromatics Compounds; (6)Aromatics; (7)Heterocycles; (8)Pyrazines, Pyrimidines & Pyridazines; (9)Building Blocks; (10)Halogenated Heterocycles; (11)Heterocyclic Building Blocks; (12)Pyrimidines; (13)PyrimidinesHeterocyclic Building Blocks; (14)Pyrimidine. It seem to be yellow solid.

Physical properties about this chemical are: (1)ACD/LogP: 0.66 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 0.66 ; (4)ACD/LogD (pH 7.4): 0.66 ; (5)ACD/BCF (pH 5.5): 1.87 ; (6)ACD/BCF (pH 7.4): 1.87 ; (7)ACD/KOC (pH 5.5): 54.46 ; (8)ACD/KOC (pH 7.4): 54.46 ; (9)#H bond acceptors: 2 ; (10)#H bond donors: 0 ; (11)#Freely Rotating Bonds: 0 ; (12)Polar Surface Area: 25.78??2 ; (13)Index of Refraction: 1.568 ; (14)Molar Refractivity: 30.12 cm3 ; (15)Molar Volume: 92 cm3 ; (16)Polarizability: 11.94 ×10-24cm3 ; (17)Surface Tension: 51 dyne/cm ; (18)Density: 1.726 g/cm3 ; (19)Flash Point: 75.6 °C ; (20)Enthalpy of Vaporization: 41.98 kJ/mol ; (21)Boiling Point: 201.4 °C at 760 mmHg ; (22)Vapour Pressure: 0.437 mmHg at 25°C

When you are using this chemical, please be cautious about it as the following: 5-Bromopyrimidine is quite irritating to eyes, respiratory system and skin. Before you are using it, you should wear suitable gloves and eye/face protection to prevent you from being harmed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear and Use water spray, dry chemical, carbon dioxide, or chemical foam to put out a fire.

You can still convert the following datas into molecular structure :
(1) SMILES: c1c(cncn1)Br
(2) InChI:InChI=1/C4H3BrN2/c5-4-1-6-3-7-2-4/h1-3H
Toxic information of Selenium can be showed as follows:

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

9. Other Information
9.0 Usage
5-Bromopyrimidine was used in the synthesis of N-heteroaryl substituted 9-arylcarbazolyl derivatives via palladium-catalyzed aerobic and ligand-free Suzuki reaction, (5-(phenylethynyl)pyrimidine) via microwave assisted organic synthesis (MAOS) Sonogashira protocol.
9.1 Mesh Entry Terms
5-bromopyrimidine
9.2 Manufacturing Info
Pyrimidine, 5-bromo-: ACTIVE
10. Computational chemical data
  • Molecular Weight: 158.986g/mol
  • Molecular Formula: C4H3BrN2
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 157.94796
  • Monoisotopic Mass: 157.94796
  • Complexity: 51.7
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 25.8
  • Heavy Atom Count: 7
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADcQBjAAAAEAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHABAAAABqADBEgQtkJYIEACgABBnZACAgCkRAKABUCAoRBCACIBASUAEBAgIAAJAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
11. Question & Answer
  • Background and Overview 5-Bromopyrimidine is a pharmaceutical intermediate. It is a pale yellow to yellow crystalline substance. The 5-position of pyrimidine is the most susceptible to electrophilic s..
  • Many people may not be familiar with the component 5-Bromopyrimidine and may wonder what it is and how it is prepared. In the following content, I will briefly share this information with you, hoping ..
  • When it comes to the chemical substance 5-Bromopyrimidine, most people may not be familiar with it. It is indeed a less commonly used chemical substance in daily life. However, if I tell you that 5-Br..
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