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4595-60-2

Basic Information
CAS No.: 4595-60-2
Name: 2-Bromopyrimidine
Article Data: 9
Molecular Structure:
Molecular Structure of 4595-60-2 (2-Bromopyrimidine)
Formula: C4H3BrN2
Molecular Weight: 158.985
Synonyms: 2-Bromo pyrimidine;Pyrimidine, 2-bromo-;2-bromo-Pyrimidine;Pyrimidine, 2-bromo-;
EINECS: 224-993-7
Density: 1.726 g/cm3
Melting Point: 55-57 °C(lit.)
Boiling Point: 249.9 °C at 760 mmHg
Flash Point: 105 °C
Solubility: Miscible with water.
Appearance: off-white crystalline powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
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Specification

The 2-Bromopyrimidine, with the CAS registry number 4595-60-2 and EINECS registry number 224-993-7, is a kind of off-white crystalline powder, and belongs to the followig prodct categories: Halide; Pyridines, Pyrimidines, Purines and Pteredines; Building Blocks; Halogenated Heterocycles; Heterocyclic Building Blocks. And the molecular formula of this chemical is C4H3BrN2.

The physical properties of 2-Bromopyrimidine are as following: (1)ACD/LogP: 0.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.5; (4)ACD/LogD (pH 7.4): 0.5; (5)ACD/BCF (pH 5.5): 1.41; (6)ACD/BCF (pH 7.4): 1.41; (7)ACD/KOC (pH 5.5): 44.57; (8)ACD/KOC (pH 7.4): 44.57; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 25.78 Å2; (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: 105 °C; (20)Enthalpy of Vaporization: 46.75 kJ/mol; (21)Boiling Point: 249.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0353 mmHg at 25°C.

Uses of 2-Bromopyrimidine: It can react with 2-benzyl-octahydro-pyrrolo[3,4-c]pyrrole to produce 2-benzyl-5-pyrimidin-2-yl-octahydro-pyrrolo[3,4-c]pyrrole. This reaction will need reagent K2CO3, and the solvent toluene. And the yield is about 80%.

2-Bromopyrimidine can react with 2-benzyl-octahydro-pyrrolo[3,4-c]pyrrole to produce 2-benzyl-5-pyrimidin-2-yl-octahydro-pyrrolo[3,4-c]pyrrole

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cnc(nc1)Br
(2)InChI: InChI=1/C4H3BrN2/c5-4-6-2-1-3-7-4/h1-3H
(3)InChIKey: PGFIHORVILKHIA-UHFFFAOYAM