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Benzyl-4,6-dimethyl-pyrimidine-2-thio formate

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Name

Benzyl-4,6-dimethyl-pyrimidine-2-thio formate

EINECS 255-662-5
CAS No. 42116-21-2 Density 1.25 g/cm3
PSA 77.38000 LogP 3.52230
Solubility N/A Melting Point 61-66 ºC
Formula C14H14N2O2S Boiling Point 455.2 ºC at 760 mmHg
Molecular Weight 274.343 Flash Point 229.1 ºC
Transport Information N/A Appearance yellowish-brown crystalline powder
Safety 24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 42116-21-2 (Benzyl-4,6-dimethyl-pyrimidine-2-thio formate) Hazard Symbols N/A
Synonyms

O-Benzyl S-(4,6-dimethyl-2-pyrimidinyl)carbonothionate;Benzyl-4,6-dimethyl-pyrimidine-2-thio formate;

 

Benzyl-4,6-dimethyl-pyrimidine-2-thio formate Specification

The IUPAC name of Benzyl-4,6-dimethyl-pyrimidine-2-thio formate is Benzyl (4,6-dimethylpyrimidin-2-yl)sulfanylformate. With the CAS registry number 42116-21-2, it is also named as O-Benzyl S-(4,6-dimethyl-2-pyrimidinyl)carbonothionate. In addition, its molecular formula is C14H14N2O2S and its molecular weight is 274.33. Besides, it is yellowish-brown crystalline powder which should be stored in closed, cool and dry place at 4 °C. When you are using this chemical, please avoid contact with skin and eyes. Moreover, this chemical is used as intermediates which is used for compounding ubenimex.

The other characteristics of Benzyl-4,6-dimethyl-pyrimidine-2-thio formate can be summarized as: (1)EINECS: 255-662-5; (2)ACD/LogP: 3.50; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 3.5; (5)ACD/LogD (pH 7.4): 3.5; (6)ACD/BCF (pH 5.5): 267.11; (7)ACD/BCF (pH 7.4): 267.11; (8)ACD/KOC (pH 5.5): 1899.48; (9)ACD/KOC (pH 7.4): 1899.48; (10)H bond acceptors: 4; (11)H bond donors: 0; (12)Freely Rotating Bonds: 5; (13)Polar Surface Area: 77.38 Å2; (14)Index of Refraction: 1.608; (15)Molar Refractivity: 75.43 cm3; (16)Molar Volume: 218 cm3; (17)Polarizability: 29.9×10-24cm3; (18)Surface Tension: 58.5 dyne/cm; (19)Density: 1.25 g/cm3; (20)Flash Point: 229.1 °C; (21)Melting point: 61-66 °C; (22)Enthalpy of Vaporization: 71.49 kJ/mol; (23)Boiling Point: 455.2 °C at 760 mmHg; (24)Vapour Pressure: 1.79E-08 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(Sc1nc(cc(n1)C)C)OCc2ccccc2
(2)InChI:InChI=1/C14H14N2O2S/c1-10-8-11(2)16-13(15-10)19-14(17)18-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
(3)InChIKey:DGAUFTRWMCEXLW-UHFFFAOYAT
(4)Std. InChI:InChI=1S/C14H14N2O2S/c1-10-8-11(2)16-13(15-10)19-14(17)18-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
(5)Std. InChIKey:DGAUFTRWMCEXLW-UHFFFAOYSA-N

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