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| CAS No.: | 1328893-16-8 |
|---|---|
| Name: | 5-BroMo-1H-pyrazole-3-carboxylic acid |
| Molecular Structure: | |
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| Formula: | C4H3BrN2O2 |
| Molecular Weight: | 190.984 |
| Synonyms: | 5-BroMo-1H-pyrazole-3-carboxylic acid |
| Density: | 2.1±0.1 g/cm3 |
| Boiling Point: | 458.8±30.0 °C at 760 mmHg |
| Flash Point: | 231.3±24.6 °C |
| PSA: | 65.98000 |
| LogP: | 0.87040 |
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Specification
5-Bromo-1H-pyrazole-3-carboxylic acid, with the CAS registry number 1328893-16-8, is also named as 1H-Pyrazole-3-carboxylic acid, 5-bromo-. This chemical's molecular formula is C4H3BrN2O2 and molecular weight is 190.98. What's more, its systematic name is 5-Bromo-1H-pyrazole-3-carboxylic acid.
Physical properties of 5-Bromo-1H-pyrazole-3-carboxylic acid are: (1)ACD/LogP: 0.91±0.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.00; (4)ACD/LogD (pH 7.4): -2.16; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 65.98 Å2; (13)Index of Refraction: 1.667; (14)Molar Refractivity: 33.4±0.3 cm3; (15)Molar Volume: 89.7±3.0 cm3; (16)Polarizability: 13.2±0.5×10-24cm3; (17)Surface Tension: 86.6±3.0 dyne/cm; (18)Density: 2.1±0.1 g/cm3; (19)Flash Point: 231.3±24.6 °C; (20)Enthalpy of Vaporization: 75.8±3.0 kJ/mol; (21)Boiling Point: 458.8±30.0 °C at 760 mmHg; (22)Vapour Pressure: 0.0±1.2 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: c1c(n[nH]c1Br)C(=O)O
(2)Std. InChI: InChI=1S/C4H3BrN2O2/c5-3-1-2(4(8)9)6-7-3/h1H,(H,6,7)(H,8,9)
(3)Std. InChIKey: OOKGNGYUNBYGEL-UHFFFAOYSA-N