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| CAS No.: | 73781-91-6 |
|---|---|
| Name: | Methyl 6-chloronicotinate |
| Article Data: | 37 |
| Molecular Structure: | |
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| Formula: | C7H6ClNO2 |
| Molecular Weight: | 171.583 |
| Synonyms: | Methyl 2-chloropyridin-5-ylcarboxylate;Methyl2-chloropyridine-5-carboxylate;Methyl 6-chloro-3-pyridinecarboxylate;NSC 78316;Nicotinicacid, 6-chloro-, methyl ester (6CI);2-Chloro-5-(methoxycarbonyl)pyridine;6-Chloronicotinic acid methyl ester;6-Chloropyridine-3-carboxylic acid methylester; |
| EINECS: | -0 |
| Density: | 1.294 g/cm3 |
| Melting Point: | 86-90 °C |
| Boiling Point: | 231.8 °C at 760 mmHg |
| Flash Point: | 94 °C |
| Appearance: | light brown crystals |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36-36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 39.19000 |
| LogP: | 1.52160 |
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Specification
The IUPAC name of Methyl 6-chloronicotinate is methyl 6-chloropyridine-3-carboxylate. With the CAS registry number 73781-91-6, it is also named as 6-Chloronicotinic acid methyl ester. The product's categories are Blocks; Carboxes; Pyridines; Pyridine; Chloropyridines; Halopyridines; Nicotinates Derivatives; Nicotinates; Picolinic Acid Series. Besides, it is light brown crystals, which should be stored in sealed containers in a cool, dry place away from oxidizing agents. In addition, its molecular formula is C7H6ClNO2 and molecular weight is 171.58.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.52; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 39.19 Å2; (7)Index of Refraction: 1.531; (8)Molar Refractivity: 41.01 cm3; (9)Molar Volume: 132.5 cm3; (10)Polarizability: 16.25×10-24cm3; (11)Surface Tension: 44.4 dyne/cm; (12)Density: 1.294 g/cm3; (13)Flash Point: 94 °C; (14)Melting Point: 86-90 °C; (15)Enthalpy of Vaporization: 46.85 kJ/mol; (16)Boiling Point: 231.8 °C at 760 mmHg; (17)Vapour Pressure: 0.061 mmHg at 25 °C.
Preparation of Methyl 6-chloronicotinate: this chemical can be prepared by the reaction of Diazomethane with 6-Chloro-nicotinic acid.
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This reaction needs Tetrahydrofuran. The yield is 95 %.
Uses of Methyl 6-chloronicotinate: this chemical is used as building block in chemical synthesis. Additionally, it can react with 3-Mrcapto-propionic acid methyl ester to get 6-Thioxo-1,6-dihydro-pyridine-3-carboxylic acid methyl ester.
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This reaction needs Sodium methoxide and Dimethylformamide at ambient temperature for 1 hour. The yield is 92 %.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OC)c1cnc(Cl)cc1
(2)InChI: InChI=1/C7H6ClNO2/c1-11-7(10)5-2-3-6(8)9-4-5/h2-4H,1H3
(3)InChIKey: RMEDXVIWDFLGES-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C7H6ClNO2/c1-11-7(10)5-2-3-6(8)9-4-5/h2-4H,1H3
(5)Std. InChIKey: RMEDXVIWDFLGES-UHFFFAOYSA-N