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| CAS No.: | 1269293-48-2 |
|---|---|
| Name: | Ethyl 5-bromo-1-methyl-1H-pyrazole-3-carboxylate |
| Molecular Structure: | |
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| Formula: | C7H9BrN2O2 |
| Molecular Weight: | 233.065 |
| Synonyms: | 5-Bromo-1-methyl-1H-pyrazole-3-carboxylic acid ethyl ester; |
| Density: | 1.588 g/cm3 |
| Boiling Point: | 294.216 °C at 760 mmHg |
| Flash Point: | 131.737 °C |
| PSA: | 44.12000 |
| LogP: | 1.35930 |
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Specification
The Ethyl 5-bromo-1-methyl-1H-pyrazole-3-carboxylate, with the CAS registry number 1269293-48-2, is also known as 5-Bromo-1-methyl-1H-pyrazole-3-carboxylic acid ethyl ester. This chemical's molecular formula is C7H9BrN2O2 and molecular weight is 233.0626. What's more, its systematic name is Ethyl 5-bromo-1-methyl-pyrazole-3-carboxylate.
Physical properties about Ethyl 5-bromo-1-methyl-1H-pyrazole-3-carboxylate are: (1)ACD/LogP: 1.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.326; (4)ACD/LogD (pH 7.4): 1.326; (5)ACD/BCF (pH 5.5): 5.993; (6)ACD/BCF (pH 7.4): 5.993; (7)ACD/KOC (pH 5.5): 125.389; (8)ACD/KOC (pH 7.4): 125.389; (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: 19.302×10-24 cm3; (17)Surface Tension: 43.537 dyne/cm; (18)Density: 1.588 g/cm3; (19)Flash Point: 131.737 °C; (20)Enthalpy of Vaporization: 53.384 kJ/mol; (21)Boiling Point: 294.216 °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)c1cc(n(n1)C)Br
(2) InChI: InChI=1/C7H9BrN2O2/c1-3-12-7(11)5-4-6(8)10(2)9-5/h4H,3H2,1-2H3
(3) InChIKey: AZFAPSHASGINRH-UHFFFAOYAI