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Name |
1H-Pyrazole-1-carboxylicacid, 4-formyl-3,5-dimethyl-, 1,1-dimethylethyl ester |
EINECS | N/A |
CAS No. | 844891-13-0 | Density | 1.12 g/cm3 |
PSA | 61.19000 | LogP | 2.09560 |
Solubility | N/A | Melting Point |
59 °C |
Formula | C11H16N2O3 | Boiling Point | 338.2 °C at 760 mmHg |
Molecular Weight | 224.26 | Flash Point | 158.3 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
tert-Butyl 4-formyl-3,5-dimethyl-1H-pyrazole-1-carboxylate;3,5-Dimethyl-4-formyl-1H-pyrazole, N1-BOC protected; |
The 1H-Pyrazole-1-carboxylicacid, 4-formyl-3,5-dimethyl-, 1,1-dimethylethyl ester, with the CAS registry number 844891-13-0, is also known as 3,5-Dimethyl-4-formyl-1H-pyrazole, N1-BOC protected. This chemical's molecular formula is C11H16N2O3 and molecular weight is 224.26. What's more, its systematic name is tert-butyl 4-formyl-3,5-dimethyl-1H-pyrazole-1-carboxylate.
Physical properties of 1H-Pyrazole-1-carboxylicacid, 4-formyl-3,5-dimethyl-, 1,1-dimethylethyl ester are: (1)ACD/LogP: 2.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.01; (4)ACD/LogD (pH 7.4): 2.01; (5)ACD/BCF (pH 5.5): 19.72; (6)ACD/BCF (pH 7.4): 19.72; (7)ACD/KOC (pH 5.5): 294.15; (8)ACD/KOC (pH 7.4): 294.15; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 61.19 Å2; (13)Index of Refraction: 1.519; (14)Molar Refractivity: 60.39 cm3; (15)Molar Volume: 198.7 cm3; (16)Polarizability: 23.94×10-24cm3; (17)Surface Tension: 35.7 dyne/cm; (18)Density: 1.12 g/cm3; (19)Flash Point: 158.3 °C; (20)Enthalpy of Vaporization: 58.15 kJ/mol; (21)Boiling Point: 338.2 °C at 760 mmHg; (22)Vapour Pressure: 9.99E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)n1nc(c(c1C)C=O)C
(2)InChI: InChI=1S/C11H16N2O3/c1-7-9(6-14)8(2)13(12-7)10(15)16-11(3,4)5/h6H,1-5H3
(3)InChIKey: AZJWODKWFMBMCM-UHFFFAOYSA-N