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| CAS No.: | 105486-72-4 |
|---|---|
| Name: | Ethyl 5-bromo-1-methyl-1H-pyrazole-4-carboxylate |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C7H9BrN2O2 |
| Molecular Weight: | 233.065 |
| Synonyms: | 1H-pyrazo;Ethyl 5-bromo-1-methyl-1H-pyrazole-4-carboxylate;LogP |
| Density: | 1.588 g/cm3 |
| Boiling Point: | 290.717 °C at 760 mmHg |
| Flash Point: | 129.621 °C |
| PSA: | 44.12000 |
| LogP: | 1.35930 |
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Specification
This chemical is called 5-Bromo-1-methyl-1H-pyrazole-4-carboxylic acid ethyl ester, and its systematic name is Ethyl 5-bromo-1-methyl-1H-pyrazole-4-carboxylate. With the molecular formula of C7H9BrN2O2, its molecular weight is 233.06. The CAS registry number of this chemical is 105486-72-4.
Other characteristics of the 5-Bromo-1-methyl-1H-pyrazole-4-carboxylic acid ethyl ester can be summarised as followings: (1)ACD/LogP: 0.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.725; (4)ACD/LogD (pH 7.4): 0.725; (5)ACD/BCF (pH 5.5): 2.094; (6)ACD/BCF (pH 7.4): 2.094; (7)ACD/KOC (pH 5.5): 59.069; (8)ACD/KOC (pH 7.4): 59.069; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.12 Å2; (13)Index of Refraction: 1.578; (14)Molar Refractivity: 48.69 cm3; (15)Molar Volume: 146.784 cm3; (16)Polarizability: 19.302×10-24cm3; (17)Surface Tension: 43.537 dyne/cm; (18)Density: 1.588 g/cm3; (19)Flash Point: 129.621 °C; (20)Enthalpy of Vaporization: 53.01 kJ/mol; (21)Boiling Point: 290.717 °C at 760 mmHg; (22)Vapour Pressure: 0.002 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: CCOC(=O)c1cnn(c1Br)C
2.InChI: InChI=1/C7H9BrN2O2/c1-3-12-7(11)5-4-9-10(2)6(5)8/h4H,3H2,1-2H3
3.InChIKey: OMQVPOJHVUMCGK-UHFFFAOYAO