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CAS No.: | 655247-45-3 |
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Name: | Ethyl 3-chloro-pyrazine-2-carboxylate |
Molecular Structure: | |
Formula: | C7H7ClN2O2 |
Molecular Weight: | 186.6 |
Synonyms: | Ethyl-3-chloropyrazine-2-carboxylate;2-Pyrazinecarboxylic acid, 3-chloro-, ethyl ester; |
Density: | 1.311 g/cm3 |
Boiling Point: | 265 °C at 760 mmHg |
Flash Point: | 114.1 °C |
PSA: | 52.08000 |
LogP: | 1.30670 |
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The systematic name of Ethyl 3-chloro-pyrazine-2-carboxylate is ethyl 3-chloropyrazine-2-carboxylate. With the CAS registry number 655247-45-3, it is also named as 2-Pyrazinecarboxylic acid, 3-chloro-, ethyl ester. In addition, its molecular formula is C7H7ClN2O2 and its molecular weight is 186.6.
The other characteristics of Ethyl 3-chloro-pyrazine-2-carboxylate can be summarized as: (1)ACD/LogP: 0.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.82; (4)ACD/LogD (pH 7.4): 0.82; (5)ACD/BCF (pH 5.5): 2.46; (6)ACD/BCF (pH 7.4): 2.46; (7)ACD/KOC (pH 5.5): 66.33; (8)ACD/KOC (pH 7.4): 66.33; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 52.08 Å2; (13)Index of Refraction: 1.527; (14)Molar Refractivity: 43.73 cm3; (15)Molar Volume: 142.2 cm3; (16)Polarizability: 17.33×10-24cm3; (17)Surface Tension: 48.8 dyne/cm; (18)Density: 1.311 g/cm3; (19)Flash Point: 114.1 °C; (20)Enthalpy of Vaporization: 50.29 kJ/mol; (21)Boiling Point: 265 °C at 760 mmHg; (22)Vapour Pressure: 0.0094 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OCC)c1nccnc1Cl
(2)InChI: InChI=1/C7H7ClN2O2/c1-2-12-7(11)5-6(8)10-4-3-9-5/h3-4H,2H2,1H3
(3)InChIKey: AZNJBCHPEMMGOL-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C7H7ClN2O2/c1-2-12-7(11)5-6(8)10-4-3-9-5/h3-4H,2H2,1H3
(5)Std. InChIKey: AZNJBCHPEMMGOL-UHFFFAOYSA-N