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5-Bromopyrimidine(CAS No. 4595-59-9)

5-Bromopyrimidine C4H3BrN2 (cas 4595-59-9) Molecular Structure

4595-59-9 Structure

Identification and Related Records

【Name】
5-Bromopyrimidine
【Iupac name】
5-bromopyrimidine
【CAS Registry number】
4595-59-9
【Synonyms】
5-Bromopyrimidine,98%
5-bromopyridine
【EINECS(EC#)】
224-992-1
【Molecular Formula】
C4H3BrN2 (Products with the same molecular formula)
【Molecular Weight】
158.98
【Inchi】
InChI=1/C4H3BrN2/c5-4-1-6-3-7-2-4/h1-3H
【InChIKey】
GYCPLYCTMDTEPU-UHFFFAOYSA-N
【Canonical SMILES】
C1=C(C=NC=N1)Br
【MOL File】
4595-59-9.mol

Chemical and Physical Properties

【Appearance】
pale yellow crystals
【Density】
1.726 g/cm3
【Melting Point】
69-73℃
【Boiling Point】
201.4 °C at 760 mmHg
【Refractive Index】
1.568
【Flash Point】
98 C
【Water】
SOLVENT
【Solubilities】
SOLVENT
【Stability】
Stable at room temperature in closed containers under normal storage and handling conditions.
【Storage temp】
Keep Cold
【Computed Properties】
Molecular Weight:158.98402 [g/mol]
Molecular Formula:C4H3BrN2
XLogP3:0.7
H-Bond Donor:0
H-Bond Acceptor:0
Rotatable Bond Count:0
Exact Mass:157.947961
MonoIsotopic Mass:157.947961
Topological Polar Surface Area:25.8
Heavy Atom Count:7
Formal Charge:0
Complexity:51.7
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Cation Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:1
Effective Rotor Count:0
Conformer Sampling RMSD:0.4
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
Xi:Irritant
【Risk Statements】
R36/38
【Safety Statements 】
S26;S37/39
【HazardClass】
IRRITANT, KEEP COLD
【Hazard Note】

Irritant

【Transport】
25kgs
【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:

Use and Manufacturing

【Usage】

Intermediate fr life science products Attributes For further information please contact us Contact

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