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122637-39-2

Basic Information
CAS No.: 122637-39-2
Name: 6-Acetylpyridine-2-carboxylic acid
Article Data: 6
Molecular Structure:
Molecular Structure of 122637-39-2 (6-Acetylpyridine-2-carboxylic acid)
Formula: C8H7NO3
Molecular Weight: 165.148
Synonyms: 6-Acetylpyridine-2-carboxylic acid;2-Pyridinecarboxylic acid, 6-acetyl-;
Density: 1.303 g/cm3
Melting Point: 137℃
Boiling Point: 360.4 °C at 760 mmHg
Flash Point: 171.8 °C
Solubility: Slightly soluble in water.
Hazard Symbols: IrritantXi
Risk Codes:  Xi:;
">  Xi:;
PSA: 67.26000
LogP: 0.98240
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  • 6-ACETYLPICOLINIC ACID  CAS NO.122637-39-2

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Specification

The 2-Pyridinecarboxylicacid, 6-acetyl- is an organic compound with the formula C8H7NO3. The IUPAC name of this chemical is 6-Acetylpyridine-2-carboxylic acid. With the CAS registry number 122637-39-2, it is also named as 6-Acetyl-2-pyridinecarboxylic acid. The categories of the product are Glycinescaffold and Acetylgroup. Besides, its molecular weight is 165.14608.

The physical properties of 2-Pyridinecarboxylicacid, 6-acetyl- are: (1)ACD/LogP: 0.27; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 4; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 2; (9)Polar Surface Area: 67.26 Å2; (10)Index of Refraction: 1.565; (11)Molar Refractivity: 41.3 cm3; (12)Molar Volume: 126.7 cm3; (13)Polarizability: 16.37×10-24 cm3; (14)Surface Tension: 57.3 dyne/cm; (15)Density: 1.303 g/cm3; (16)Flash Point: 171.8 °C; (17)Enthalpy of Vaporization: 63.95 kJ/mol; (18)Boiling Point: 360.4 °C at 760 mmHg; (19)Vapour Pressure: 8.01E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1cccc(n1)C(C)=O
(2)InChI: InChI=1/C8H7NO3/c1-5(10)6-3-2-4-7(9-6)8(11)12/h2-4H,1H3,(H,11,12)
(3)InChIKey: SMFINMWLJMPOES-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C8H7NO3/c1-5(10)6-3-2-4-7(9-6)8(11)12/h2-4H,1H3,(H,11,12)
(5)Std. InChIKey: SMFINMWLJMPOES-UHFFFAOYSA-N