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| CAS No.: | 5775-88-2 |
|---|---|
| Name: | 4-BROMO-1,3-DIMETHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C6H7BrN2O2 |
| Molecular Weight: | 219.04 |
| Synonyms: | 4-Bromo-2,5-dimethyl-2H-pyrazole-3-carboxylic acid;4-Bromo-1,3-dimethyl-1H-pyrazole-5-carboxylic acid; |
| Density: | 1.8 g/cm3 |
| Melting Point: | 230-232 °C |
| Boiling Point: | 344 °C at 760 mmHg |
| Flash Point: | 161.8 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| Safety: | 26 |
| PSA: | 55.12000 |
| LogP: | 1.18920 |
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- Total:20 Page 1 of 1 1
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Specification
The 1H-Pyrazole-5-carboxylicacid, 4-bromo-1,3-dimethyl-, with the CAS registry number 5775-88-2, is also known as 4-Bromo-2,5-dimethyl-2H-pyrazole-3-carboxylic acid. This chemical's molecular formula is C6H7BrN2O2 and molecular weight is 219.04. What's more, its systematic name is IUPAC name is 4-bromo-2,5-dimethylpyrazole-3-carboxylic acid. When you are using this chemical, please be cautious about it. It may cause inflammation to the skin or other mucous membranes.
Physical properties of 1H-Pyrazole-5-carboxylicacid, 4-bromo-1,3-dimethyl- are: (1)ACD/LogP: 0.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.48; (4)ACD/LogD (pH 7.4): -2.59; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.12 Å2; (13)Index of Refraction: 1.636; (14)Molar Refractivity: 43.54 cm3; (15)Molar Volume: 121.4 cm3; (16)Polarizability: 17.26×10-24cm3; (17)Surface Tension: 51.3 dyne/cm; (18)Density: 1.8 g/cm3; (19)Flash Point: 161.8 °C; (20)Enthalpy of Vaporization: 62.04 kJ/mol; (21)Boiling Point: 344 °C at 760 mmHg; (22)Vapour Pressure: 2.59E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1c(nn(c1C(=O)O)C)C
(2)Std. InChI: InChI=1S/C6H7BrN2O2/c1-3-4(7)5(6(10)11)9(2)8-3/h1-2H3,(H,10,11)
(3)Std. InChIKey: ZUEAEVZRYGUFPS-UHFFFAOYSA-N