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| CAS No.: | 136678-93-8 |
|---|---|
| Name: | 1,3-DIMETHYL-1H-PYRAZOLE-5-CARBOXAMIDE |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C6H9N3O |
| Molecular Weight: | 139.157 |
| Synonyms: | 1,3-Dimethyl-1H-pyrazole-5-carboxamide;1,3-Dimethylpyrazole-5-carboxamide; |
| Density: | 1.28 g/cm3 |
| Melting Point: | 164 °C |
| Boiling Point: | 288.7 °C at 760 mmHg |
| Flash Point: | 128.4 °C |
| Hazard Symbols: | Xi |
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| Safety: | 24/25 |
| PSA: | 60.91000 |
| LogP: | 0.52770 |
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- Total:36 Page 1 of 1 1
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Specification
The 1H-Pyrazole-5-carboxamide,1,3-dimethyl-, with CAS registry number 136678-93-8, belongs to the following product category: Amide. It has the systematic name of 1,3-dimethyl-1H-pyrazole-5-carboxamide. And the chemical formula of this chemical is C6H9N3O. When use this chemical, please avoid contact with skin and eyes.
Physical properties of 1H-Pyrazole-5-carboxamide,1,3-dimethyl-: (1)ACD/LogP: -0.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.85; (4)ACD/LogD (pH 7.4): -0.85; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 8.21; (8)ACD/KOC (pH 7.4): 8.21; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 38.13 Å2; (13)Index of Refraction: 1.6; (14)Molar Refractivity: 37.04 cm3; (15)Molar Volume: 108.2 cm3; (16)Polarizability: 14.68×10-24cm3; (17)Surface Tension: 46.6 dyne/cm; (18)Density: 1.28 g/cm3; (19)Flash Point: 128.4 °C; (20)Enthalpy of Vaporization: 52.79 kJ/mol; (21)Boiling Point: 288.7 °C at 760 mmHg; (22)Vapour Pressure: 0.0023 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1cc(nn1C)C)N
(2)InChI: InChI=1/C6H9N3O/c1-4-3-5(6(7)10)9(2)8-4/h3H,1-2H3,(H2,7,10)
(3)InChIKey: RKOPPJWNONMZGZ-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C6H9N3O/c1-4-3-5(6(7)10)9(2)8-4/h3H,1-2H3,(H2,7,10)
(5)Std. InChIKey: RKOPPJWNONMZGZ-UHFFFAOYSA-N