CAS No.14001-63-9,4-METHYL-2-(METHYLSULFANYL)PYRIMIDINE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	14001-63-9
Name:	4-METHYL-2-(METHYLSULFANYL)PYRIMIDINE
Article Data:	38

Formula:	C₆H₈N₂S
Molecular Weight:	140.209
Synonyms:	2-Methylthio-4-methylpyrimidine;4-Methyl-2-methylsulfanylpyrimidine;
Density:	1.148 g/cm³
Boiling Point:	237.29 °C at 760 mmHg
Flash Point:	97.31 °C
Appearance:	Yellow power
Hazard Symbols:	Xn
Risk Codes:	22-37/38-41
Safety:	26-39
PSA:	51.08000
LogP:	1.50690

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Specification

The IUPAC name of 4-Methyl-2-(methylthio)pyrimidine is 4-methyl-2-methylsulfanylpyrimidine. With the CAS registry number 14001-63-9, it is also named as pyrimidine, 4-methyl-2-(methylthio)-. The product's categories are Pyrimidine; Thiol; Building Blocks; Heterocyclic Building Blocks; Pyrimidines. It is yellow liquid which is stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container and stored in the well-ventilated and dry place which must be away from oxidant.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.561; (4)ACD/LogD (pH 7.4): 1.561; (5)ACD/BCF (pH 5.5): 9.04; (6)ACD/BCF (pH 7.4): 9.041; (7)ACD/KOC (pH 5.5): 168.276; (8)ACD/KOC (pH 7.4): 168.297; (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: 1.562; (14)Molar Refractivity: 39.612 cm³; (15)Molar Volume: 122.099 cm³; (16)Polarizability: 15.703×10^-24 cm³; (17)Surface Tension: 50.464 dyne/cm; (18)Density: 1.148 g/cm³; (19)Flash Point: 97.31 °C; (20)Enthalpy of Vaporization: 45.488 kJ/mol; (21)Boiling Point: 237.29 °C at 760 mmHg; (22)Vapour Pressure: 0.069 mmHg at 25°C.

Preparation of 4-Methyl-2-(methylthio)pyrimidine: It can be obtained by 4-methyl-2-methylsulfanyl-pyrimidine-5-carboxylic acid. This reaction reacts by heating for 30 hours. The yield is 76%.

Uses of 4-Methyl-2-(methylthio)pyrimidine: It can react with 4-fluoro-benzoic acid ethyl ester to get 1-(4-fluoro-phenyl)-2-(2-methylsulfanyl-pyrimidin-4-yl)-ethanone. This reaction needs reagent HMDSNa and solvent tetrahydrofuran at temperature of 20 °C. The yield is 99%.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful if swallowed, but also irritating to respiratory system and skin. And it has risk of serious damage to the eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear eye / face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:Cc1ccnc(n1)SC
2. InChI:InChI=1/C6H8N2S/c1-5-3-4-7-6(8-5)9-2/h3-4H,1-2H3
3. InChIKey:UCERVHYBSTYCQS-UHFFFAOYAA