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| CAS No.: | 623585-74-0 |
|---|---|
| Name: | Methyl 2,5-dichloroisonicotinate |
| Article Data: | 6 |
| Molecular Structure: | |
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| Formula: | C7H5Cl2NO2 |
| Molecular Weight: | 206.03 |
| Synonyms: | methyl 2,5-dichloroisonicotinate |
| Density: | 1.426 g/cm3 |
| Melting Point: | 28-29 °C |
| Boiling Point: | 275.2 °C at 760 mmHg |
| Flash Point: | 120.3 °C |
| PSA: | 39.19000 |
| LogP: | 2.17500 |
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Specification
The Methyl 2,5-dichloroisonicotinate is an organic compound with the formula C7H5Cl2NO2. The systematic name of this chemical is methyl 2,5-dichloropyridine-4-carboxylate. With the CAS registry number 623585-74-0, it is also named as 4-pyridinecarboxylic acid, 2,5-dichloro-, methyl ester. In addition, the molecular weight is 206.03.
The other characteristics of Methyl 2,5-dichloroisonicotinate can be summarized as: (1)ACD/LogP: 2.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.08; (4)ACD/LogD (pH 7.4): 2.08; (5)#H bond acceptors: 3; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 39.19 Å2; (9)Index of Refraction: 1.548; (10)Molar Refractivity: 45.9 cm3; (11)Molar Volume: 144.4 cm3; (12)Polarizability: 18.19×10-24 cm3; (13)Surface Tension: 46.8 dyne/cm; (14)Density: 1.426 g/cm3; (15)Flash Point: 120.3 °C; (16)Enthalpy of Vaporization: 51.37 kJ/mol; (17)Boiling Point: 275.2 °C at 760 mmHg; (18)Vapour Pressure: 0.00515 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OC)c1cc(Cl)ncc1Cl
2. InChI:InChI=1/C7H5Cl2NO2/c1-12-7(11)4-2-6(9)10-3-5(4)8/h2-3H,1H3
3. InChIKey:OJTXNNHRMCEWAM-UHFFFAOYAQ
4. Std. InChI:InChI=1S/C7H5Cl2NO2/c1-12-7(11)4-2-6(9)10-3-5(4)8/h2-3H,1H3
5. Std. InChIKey:OJTXNNHRMCEWAM-UHFFFAOYSA-N