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CAS No.: | 5521-61-9 |
---|---|
Name: | 6-Methylpyrazine-2-carboxylic acid |
Article Data: | 8 |
Molecular Structure: | |
Formula: | C6H6N2O2 |
Molecular Weight: | 138.126 |
Synonyms: | Pyrazinecarboxylicacid, 6-methyl- (7CI,8CI,9CI);2-Methylpyrazine-6-carboxylic acid;6-Methyl-2-pyrazinecarboxylic acid;6-methylpyrazine-2-carboxylic acid;2-pyrazinecarboxylic acid, 6-methyl-;Pyrazinecarboxylic acid, 6-methyl-; |
Density: | 1.319 g/cm3 |
Melting Point: | 138-140ºC |
Boiling Point: | 302.8 °C at 760 mmHg |
Flash Point: | 136.9 °C |
PSA: | 63.08000 |
LogP: | 0.48320 |
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The 6-Methylpyrazine-2-carboxylic acid, with the CAS registry number 5521-61-9, has the systematic name and IUPAC name of 6-methylpyrazine-2-carboxylic acid. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C6H6N2O2.
The characteristics of 6-Methylpyrazine-2-carboxylic acid are as followings: (1)ACD/LogP: -0.90; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 52.08 Å2; (11)Index of Refraction: 1.566; (12)Molar Refractivity: 34.19 cm3; (13)Molar Volume: 104.6 cm3; (14)Polarizability: 13.55×10-24cm3; (15)Surface Tension: 63.3 dyne/cm; (16)Density: 1.319 g/cm3; (17)Flash Point: 136.9 °C; (18)Enthalpy of Vaporization: 57.34 kJ/mol; (19)Boiling Point: 302.8 °C at 760 mmHg; (20)Vapour Pressure: 0.000428 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c1cncc(C)n1
(2)InChI: InChI=1/C6H6N2O2/c1-4-2-7-3-5(8-4)6(9)10/h2-3H,1H3,(H,9,10)
(3)InChIKey: YDSUJIRXXROKQG-UHFFFAOYAX