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| CAS No.: | 84547-84-2 |
|---|---|
| Name: | 4-bromo-1-methylpyrazole-3-carboxy acid |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C5H5BrN2O2 |
| Molecular Weight: | 205.011 |
| Synonyms: | Pyrazole-5-carboxylicacid, 4-bromo-1-methyl- (6CI);1-Methyl-4-bromopyrazole-5-carboxylic acid;4-Bromo-2-methyl-2H-pyrazole-3-carboxylic acid;4-Bromopyrazole-1-methyl-5-carboxylic acid;4-Bromo-1-methylpyrazole-3-carboxy acid; |
| Density: | 1.93 g/cm3 |
| Melting Point: | 235-236 °C |
| Boiling Point: | 347.4 °C at 760 mmHg |
| Flash Point: | 163.9 °C |
| PSA: | 55.12000 |
| LogP: | 0.88080 |
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- Total:29 Page 1 of 1 1
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Specification
The 1H-Pyrazole-5-carboxylicacid, 4-bromo-1-methyl-, with the CAS registry number 84547-84-2, is also known as 4-Bromo-2-methyl-2H-pyrazole-3-carboxylic acid. This chemical's molecular formula is C5H5BrN2O2 and molecular weight is 205.01. What's more, its systematic name is called 4-Bromo-1-methyl-1H-pyrazole-5-carboxylic acid.
Physical properties about 1H-Pyrazole-5-carboxylicacid, 4-bromo-1-methyl- are: (1) ACD/LogP: 0.25; (2) # of Rule of 5 Violations: 0; (3) ACD/BCF (pH 5.5): 1; (4) ACD/BCF (pH 7.4): 1; (5) ACD/KOC (pH 5.5): 1; (6) ACD/KOC (pH 7.4): 1; (7) #H bond acceptors: 4; (8) #H bond donors: 1; (9) #Freely Rotating Bonds: 1; (10) Polar Surface Area: 44.12 Å2; (11) Index of Refraction: 1.658; (12) Molar Refractivity: 39.11 cm3; (13) Molar Volume: 106.1 cm3; (14) Surface Tension: 58.7 dyne/cm; (15) Density: 1.93 g/cm3; (16) Flash Point: 163.9 °C; (17) Enthalpy of Vaporization: 62.44 kJ/mol; (18) Boiling Point: 347.4 °C at 760 mmHg; (19) Vapour Pressure: 2.03E-05 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Brc1cnn(c1C(=O)O)C
(2) InChI: InChI=1/C5H5BrN2O2/c1-8-4(5(9)10)3(6)2-7-8/h2H,1H3,(H,9,10)
(3) InChIKey: YXIJCAVZGBGUKM-UHFFFAOYAU