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| CAS No.: | 211738-66-8 |
|---|---|
| Name: | 4-BROMO-1-METHYL-1 H-PYRAZOLE-3-CARBOXYLIC ACID M ETHYL ESTER |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C6H7BrN2O2 |
| Molecular Weight: | 219.038 |
| Synonyms: | 4-Bromo-1-methyl-1H-pyrazole-3-carboxylic acid m ethyl ester;1H-Pyrazole-3-carboxylic acid, 4-bromo-1-methyl-, methyl ester;Pyrazole-3-carboxylic acid, 4-bromo-1-methyl-, methyl ester;AC1LCQW1;TC-062981; |
| Density: | 1.67 g/cm3 |
| Boiling Point: | 276.5 °C at 760 mmHg |
| Flash Point: | 121 °C |
| PSA: | 44.12000 |
| LogP: | 0.96920 |
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Specification
The 4-Bromo-1-methyl-1H-pyrazole-3-carboxylic acid m ethyl ester with CAS registry number of 211738-66-8 is also known as Pyrazole-3-carboxylic acid, 4-bromo-1-methyl-, methyl ester. The IUPAC name is Methyl 4-bromo-1-methylpyrazole-3-carboxylate. In addition, the formula is C6H7BrN2O2 and the molecular weight is 219.04.
Physical properties about 4-Bromo-1-methyl-1H-pyrazole-3-carboxylic acid m ethyl ester are: (1)ACD/LogP: 0.50; (2)ACD/LogD (pH 5.5): 0.49; (3)ACD/LogD (pH 7.4): 0.49; (4)ACD/BCF (pH 5.5): 1.4; (5)ACD/BCF (pH 7.4): 1.4; (6)ACD/KOC (pH 5.5): 44.26; (7)ACD/KOC (pH 7.4): 44.26; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.589; (11)Molar Refractivity: 44.08 cm3; (12)Molar Volume: 130.6 cm3; (13)Surface Tension: 45 dyne/cm; (14)Density: 1.67 g/cm3; (15)Flash Point: 121 °C; (16)Enthalpy of Vaporization: 51.51 kJ/mol; (17)Boiling Point: 276.5 °C at 760 mmHg; (18)Vapour Pressure: 0.00477 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
1. SMILES: O=C(OC)c1nn(cc1Br)C
2. InChI: InChI=1/C6H7BrN2O2/c1-9-3-4(7)5(8-9)6(10)11-2/h3H,1-2H3
3. InChIKey: PFKHXPUGZRGBPX-UHFFFAOYAV
4. Std. InChI: InChI=1S/C6H7BrN2O2/c1-9-3-4(7)5(8-9)6(10)11-2/h3H,1-2H3
5. Std. InChIKey: PFKHXPUGZRGBPX-UHFFFAOYSA-N