CAS No.54221-93-1,2,6-DIMETHYLISONICOTINIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	54221-93-1
Name:	2,6-DIMETHYLISONICOTINIC ACID
Article Data:	12

Formula:	C₈H₉NO₂
Molecular Weight:	151.165
Synonyms:	Isonicotinicacid, 2,6-dimethyl- (6CI,7CI);2,6-Dimethyl-4-pyridinecarboxylic acid;2,6-Dimethylisonicotinic acid;
Density:	1.183 g/cm³
Melting Point:	281 °C
Boiling Point:	353.1 °C at 760 mmHg
Flash Point:	167.4 °C
PSA:	50.19000
LogP:	1.39660

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Specification

The 4-Pyridinecarboxylicacid, 2,6-dimethyl-, with the CAS registry number 54221-93-1, is also known as 2,6-Dimethylisonicotinic acid. It belongs to the product categories of Carboxylicacid; Pyridines; Building Blocks; Pyridine. This chemical's molecular formula is C₈H₉NO₂ and molecular weight is 151.16. Its IUPAC name is called 2,6-dimethylpyridine-4-carboxylic acid.

Physical properties of 4-Pyridinecarboxylicacid, 2,6-dimethyl-: (1)ACD/LogP: 1.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.9; (4)ACD/LogD (pH 7.4): -1.54; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.553; (13)Molar Refractivity: 40.92 cm³; (14)Molar Volume: 127.7 cm³; (15)Surface Tension: 49.5 dyne/cm; (16)Density: 1.183 g/cm³; (17)Flash Point: 167.4 °C; (18)Enthalpy of Vaporization: 63.11 kJ/mol; (19)Boiling Point: 353.1 °C at 760 mmHg; (20)Vapour Pressure: 1.35E-05 mmHg at 25°C.

Uses of 4-Pyridinecarboxylicacid, 2,6-dimethyl-: it can be used to produce 2,6-dimethylisonicotinoyl chloride hydrochloride by heating. This reaction will need reagent SOCl₂ with reaction time of 1 hour. The yield is about 98%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1cc(nc(c1)C)C
(2)InChI: InChI=1/C8H9NO2/c1-5-3-7(8(10)11)4-6(2)9-5/h3-4H,1-2H3,(H,10,11)
(3)InChIKey: JRJLLMLYUFAZOM-UHFFFAOYAD