CAS No.14001-67-3,5-BROMO-2-(METHYLTHIO)PYRIMIDINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	14001-67-3
Name:	5-BROMO-2-(METHYLTHIO)PYRIMIDINE
Article Data:	8

Formula:	C₅H₅BrN₂S
Molecular Weight:	205.078
Synonyms:	5-Bromo-2-methylsulfanylpyrimidine;
Density:	1.722 g/cm³
Melting Point:	63-68℃
Boiling Point:	281.231 °C at 760 mmHg
Flash Point:	123.884 °C
Appearance:	Yellow power
Hazard Symbols:	Xi,Xn,C
Risk Codes:	Xi:; Xi:;
Safety:	26-36/37/39-45
PSA:	51.08000
LogP:	1.96100

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Specification

This chemical is called Pyrimidine, 5-bromo-2-(methylthio)-, and its systematic name is 5-bromo-2-(methylsulfanyl)pyrimidine. With the molecular formula of C₅H₅BrN₂S, its molecular weight is 205.08. The CAS registry number of this chemical is 14001-67-3. Additionally, its product categories are Pyrimidine; Organohalides; Thio.

Other characteristics of the Pyrimidine, 5-bromo-2-(methylthio)- can be summarised as followings: (1)ACD/LogP: 1.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.78; (4)ACD/LogD (pH 7.4): 1.78; (5)ACD/BCF (pH 5.5): 13.31; (6)ACD/BCF (pH 7.4): 13.31; (7)ACD/KOC (pH 5.5): 221.95; (8)ACD/KOC (pH 7.4): 221.95; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 51.08 Å²; (13)Index of Refraction: 1.636; (14)Molar Refractivity: 42.7 cm³; (15)Molar Volume: 119.1 cm³; (16)Polarizability: 16.93×10^-24cm³; (17)Surface Tension: 64.9 dyne/cm; (18)Density: 1.72 g/cm³; (19)Flash Point: 123.9 °C; (20)Enthalpy of Vaporization: 49.91 kJ/mol; (21)Boiling Point: 281.2 °C at 760 mmHg; (22)Vapour Pressure: 0.00615 mmHg at 25°C.

Production method of this chemical: The Pyrimidine, 5-bromo-2-(methylthio)- could be obtained by the reactants of 5-bromo-2-methylsulfanyl-pyrimidine and methanol. This reaction needs the reagent of chloramine-T, and the solvent of acetic acid. The yield is 72 %. In addition, this reaction should be taken for 2 hours at the temperature of 50 °C.

Uses of this chemical: The Pyrimidine, 5-bromo-2-(methylthio)- could react with diphenyldisulfane, and obtain the 2-methylsulfanyl-5-phenylsulfanyl-pyrimidine. This reaction needs the reagent of butyllithium, 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone, and the solvents of tetrahydrofuran and hexane. The yield is 49 %.

You can still convert the following datas into molecular structure:
1.SMILES: Brc1cnc(SC)nc1
2.InChI: InChI=1/C5H5BrN2S/c1-9-5-7-2-4(6)3-8-5/h2-3H,1H3
3.InChIKey: WFLSPLBDSJLPFW-UHFFFAOYAR