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CAS No.: | 22047-86-5 |
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Name: | 4,6-DIMETHYLNICOTINIC ACID |
Molecular Structure: | |
Formula: | C8H9NO2 |
Molecular Weight: | 151.16 |
Synonyms: | Nicotinicacid, 4,6-dimethyl- (6CI,8CI);2,4-Dimethylpyridine-5-carboxylic acid;4,6-Dimethylnicotinic acid; |
Density: | 1.183g/cm3 |
Melting Point: | 193-194℃ |
Boiling Point: | 310 °C at 760 mmHg |
Flash Point: | 141.3 °C |
PSA: | 50.19000 |
LogP: | 1.39660 |
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The 3-Pyridinecarboxylicacid, 4,6-dimethyl-, with CAS registry number 22047-86-5, belongs to the following product categories: (1)Carboxylicacid; (2)Pyridines. It has the systematic name of 4,6-dimethylpyridine-3-carboxylic acid. And the chemical formula of this chemical is C8H9NO2.
Physical properties of 3-Pyridinecarboxylicacid, 4,6-dimethyl-: (1)ACD/LogP: 1.07; (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: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 39.19 Å2; (11)Index of Refraction: 1.553; (12)Molar Refractivity: 40.92 cm3; (13)Molar Volume: 127.7 cm3; (14)Polarizability: 16.22×10-24cm3; (15)Surface Tension: 49.5 dyne/cm; (16)Density: 1.183 g/cm3; (17)Flash Point: 141.3 °C; (18)Enthalpy of Vaporization: 58.16 kJ/mol; (19)Boiling Point: 310 °C at 760 mmHg; (20)Vapour Pressure: 0.000266 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1cnc(cc1C)C
(2)InChI: InChI=1/C8H9NO2/c1-5-3-6(2)9-4-7(5)8(10)11/h3-4H,1-2H3,(H,10,11)
(3)InChIKey: DNXREYUMWKSTJU-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C8H9NO2/c1-5-3-6(2)9-4-7(5)8(10)11/h3-4H,1-2H3,(H,10,11)
(5)Std. InChIKey: DNXREYUMWKSTJU-UHFFFAOYSA-N