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| CAS No.: | 41667-95-2 |
|---|---|
| Name: | 5,6-Dichloronicotinic acid |
| Molecular Structure: | |
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| Formula: | C6H3Cl2NO2 |
| Molecular Weight: | 192.001 |
| Synonyms: | 5,6-dichloropyridine-3-carboxylic acid;5,6-Dichloro-3-pyridinecarboxylic acid;2,3-Dichloro-5-carboxypyridine; |
| EINECS: | -0 |
| Density: | 1.612 g/cm3 |
| Melting Point: | 164-168 °C(lit.) |
| Boiling Point: | 342.1 °C at 760 mmHg |
| Flash Point: | 160.7 °C |
| Appearance: | white to off-white crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 22-24/25-36-26 |
| PSA: | 50.19000 |
| LogP: | 2.08660 |
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Specification
The 5,6-Dichloronicotinic acid is an organic compound with the formula C6H3Cl2NO2. The IUPAC name of this chemical is 5,6-dichloropyridine-3-carboxylic acid. With the CAS registry number 41667-95-2, it is also named as Acide 5,6-dichloropyridine-3-carboxylique. The product's categories are Pyridines, Pyrimidines, Purines and Pteredines; Pharmacetical; Organic Acids; Chloropyridines; Halopyridines; Pyridine. Besides, it is a white to off-white crystalline powder, which should be stored in a closed cool and dry place.
Physical properties about 5,6-Dichloronicotinic acid are: (1)ACD/LogP: 2.11; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1.02; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 3; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 39.19Å2; (10)Index of Refraction: 1.605; (11)Molar Refractivity: 41.06 cm3; (12)Molar Volume: 119 cm3; (13)Polarizability: 16.27×10-24cm3; (14)Surface Tension: 62.8 dyne/cm; (15)Density: 1.612 g/cm3; (16)Flash Point: 160.7 °C; (17)Enthalpy of Vaporization: 61.83 kJ/mol; (18)Boiling Point: 342.1 °C at 760 mmHg; (19)Vapour Pressure: 2.96E-05 mmHg at 25°C.
Uses of 5,6-Dichloronicotinic acid: it can be used to produce 5,6-dichloro-pyridine-3-carbaldehyde at temperature of -30 °C. It will need reagent DMF, oxalyl chloride, CuI, tri-tert-butoxyaluminium hydride and solvent acetonitrile, tetrahydrofuran, pyridine, acetonitrile, tetrahydrofuran, pyridine with reaction time of 90 min. The yield is about 31%.
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 protective clothing, do not breathe dust and avoid contact with skin and eyes. 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: Clc1cc(C(=O)O)cnc1Cl
(2)InChI: InChI=1/C6H3Cl2NO2/c7-4-1-3(6(10)11)2-9-5(4)8/h1-2H,(H,10,11)
(3)InChIKey: RNRLTTNKVLFZJS-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C6H3Cl2NO2/c7-4-1-3(6(10)11)2-9-5(4)8/h1-2H,(H,10,11)
(5)Std. InChIKey: RNRLTTNKVLFZJS-UHFFFAOYSA-N