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| CAS No.: | 65202-50-8 |
|---|---|
| Name: | METHYL 6-CHLOROPYRIDAZINE-3-CARBOXYLATE |
| Article Data: | 23 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C6H5ClN2O2 |
| Molecular Weight: | 172.571 |
| Synonyms: | 6-Chloropyridazine-3-carboxylicacid methyl ester;Methyl 6-chloropyridazine-3-carboxylate; |
| Density: | 1.373 g/cm3 |
| Melting Point: | 145 °C(Solv: ligroine (8032-32-4)) |
| Boiling Point: | 310.939 °C at 760 mmHg |
| Flash Point: | 141.851 °C |
| Hazard Symbols: |
 Xi
|
| PSA: | 52.08000 |
| LogP: | 0.91660 |
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Specification
The IUPAC name of this chemical is methyl 6-chloropyridazine-3-carboxylate. With the CAS registry number 65202-50-8, it is also named as 3-Pyridazinecarboxylic acid, 6-chloro-, methyl ester. The product's categories are Esters; Pyrazines, Pyrimidines & Pyridazines; Building Blocks; Pyridazine. In addition, the formula is C6H5ClN2O2 and the molecular weight is 172.57.
The other characteristics of Methyl 6-chloropyridazine-3-carboxylate can be summarized as: (1)ACD/LogP: -0.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 40; (8)ACD/KOC (pH 7.4): 40; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 52.08 Å2; (13)Index of Refraction: 1.534; (14)Molar Refractivity: 39.104 cm3; (15)Molar Volume: 125.724 cm3; (16)Polarizability: 15.502×10-24 cm3; (17)Surface Tension: 51.188 dyne/cm; (18)Density: 1.373 g/cm3; (19)Flash Point: 141.851 °C; (20)Enthalpy of Vaporization: 55.181 kJ/mol; (21)Boiling Point: 310.939 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:Clc1ccc(nn1)C(=O)OC
2. InChI:InChI=1/C6H5ClN2O2/c1-11-6(10)4-2-3-5(7)9-8-4/h2-3H,1H3
3. InChIKey:FPKXYXKLOWAIOX-UHFFFAOYAN
4. Std. InChI:InChI=1S/C6H5ClN2O2/c1-11-6(10)4-2-3-5(7)9-8-4/h2-3H,1H3
5. Std. InChIKey:FPKXYXKLOWAIOX-UHFFFAOYSA-N