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| CAS No.: | 30529-70-5 |
|---|---|
| Name: | 2-Chloro-6-methylnicotinic acid |
| Molecular Structure: | |
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| Formula: | C7H6ClNO2 |
| Molecular Weight: | 171.583 |
| Synonyms: | Nicotinicacid, 2-chloro-6-methyl- (8CI);2-Chloro-6-methyl-3-pyridinecarboxylic acid; |
| EINECS: | 250-229-7 |
| Density: | 1.39 g/cm3 |
| Melting Point: | 162-164 °C(lit.) |
| Boiling Point: | 325.5 °C at 760 mmHg |
| Flash Point: | 150.7 °C |
| Appearance: | white to yellow crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 50.19000 |
| LogP: | 1.74160 |
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Specification
The 3-Pyridinecarboxylicacid, 2-chloro-6-methyl- is an organic compound with the formula C7H6ClNO2. The IUPAC name of this chemical is 2-chloro-6-methylpyridine-3-carboxylic acid. With the CAS registry number 30529-70-5, it is also named as 3-Carboxy-2-chloro-6-methylpyridine. The product's categories are Pyridines, Pyrimidines, Purines and Pteredines; Pharmacetical; Organic Acids; Pyridine series; Chloropyridines; Halopyridines. Besides, it is a white to yellow crystalline powder, which should be stored in a closed cool and dry place.
Physical properties about 3-Pyridinecarboxylicacid, 2-chloro-6-methyl- are: (1)ACD/LogP: 0.83; (2)ACD/LogD (pH 5.5): -2.07; (3)ACD/LogD (pH 7.4): -2.32; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 39.19 Å2; (12)Index of Refraction: 1.578; (13)Molar Refractivity: 40.99 cm3; (14)Molar Volume: 123.4 cm3; (15)Polarizability: 16.25×10-24cm3; (16)Surface Tension: 55.6 dyne/cm; (17)Density: 1.39 g/cm3; (18)Flash Point: 150.7 °C; (19)Enthalpy of Vaporization: 59.92 kJ/mol; (20)Boiling Point: 325.5 °C at 760 mmHg; (21)Vapour Pressure: 9.34E-05 mmHg at 25°C.
Preparation: this chemical can be prepared by 1-(4-chloro-phenyl)-2-nitro-propan-1-one. This reaction will need reagent Bu3SnH, catalyst AIBN and solvent benzene. The reaction time is 90 min with reaction temperature of 80 °C. The yield is about 78%.
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Uses of 3-Pyridinecarboxylicacid, 2-chloro-6-methyl-: it can be used to produce 2-anilino-6-methyl-nicotinic acid. The yield is about 83%.
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When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1ccc(nc1Cl)C
(2)InChI: InChI=1/C7H6ClNO2/c1-4-2-3-5(7(10)11)6(8)9-4/h2-3H,1H3,(H,10,11)
(3)InChIKey: ACQXHCHKMFYDPM-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C7H6ClNO2/c1-4-2-3-5(7(10)11)6(8)9-4/h2-3H,1H3,(H,10,11)
(5)Std. InChIKey: ACQXHCHKMFYDPM-UHFFFAOYSA-N