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Name |
1H-Pyrazole-3-carboxylic acid, 5-(2-furanyl)-1-methyl- |
EINECS | N/A |
CAS No. | 108128-39-8 | Density | 1.41 g/cm3 |
PSA | N/A | LogP | N/A |
Solubility | N/A | Melting Point |
141.5-144 |
Formula | C9H8N2O3 | Boiling Point | 397.1 °C at 760 mmHg |
Molecular Weight | 192.174 | Flash Point | 194 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes |
Harmful:; |
|
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Pyrazole-3-carboxylicacid, 5-(2-furyl)-1-methyl- (6CI); |
This chemical is called 1H-Pyrazole-3-carboxylic acid, 5-(2-furanyl)-1-methyl-, and its systematic name is 5-furan-2-yl-1-methyl-1H-pyrazole-3-carboxylic acid. With the molecular formula of C9H8N2O3, its molecular weight is 192.17. The CAS registry number of this chemical is 108128-39-8.
Other characteristics of the 1H-Pyrazole-3-carboxylic acid, 5-(2-furanyl)-1-methyl- can be summarised as followings: (1)ACD/LogP: 0.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.37; (4)ACD/LogD (pH 7.4): -1.91; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.65; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 57.26 Å2; (13)Index of Refraction: 1.636; (14)Molar Refractivity: 48.83 cm3; (15)Molar Volume: 136.1 cm3; (16)Polarizability: 19.36×10-24cm3; (17)Surface Tension: 54 dyne/cm; (18)Density: 1.41 g/cm3; (19)Flash Point: 194 °C; (20)Enthalpy of Vaporization: 68.29 kJ/mol; (21)Boiling Point: 397.1 °C at 760 mmHg; (22)Vapour Pressure: 5.09E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)c2nn(c(c1occc1)c2)C
2.InChI: InChI=1/C9H8N2O3/c1-11-7(8-3-2-4-14-8)5-6(10-11)9(12)13/h2-5H,1H3,(H,12,13)
3.InChIKey: XXEWHNSDJMBLBK-UHFFFAOYAA