1H-Pyrazole-1-carboxylicacid, 4-formyl-3,5-dimethyl-, 1,1-dimethylethyl ester supplier

Name
TERT-BUTYL 4-FORMYL-3,5-DIMETHYL-1H-PYRAZOLE-1-CARBOXYLATE
EINECS
CAS No. 844891-13-0
Density 1.12 g/cm³
Solubility
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
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms tert-Butyl 4-formyl-3,5-dimethyl-1H-pyrazole-1-carboxylate;3,5-Dimethyl-4-formyl-1H-pyrazole, N1-BOC protected;
PSA 61.19000
LogP 2.09560

1H-Pyrazole-1-carboxylicacid, 4-formyl-3,5-dimethyl-, 1,1-dimethylethyl ester Specification

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

Product Name

TERT-BUTYL 4-FORMYL-3,5-DIMETHYL-1H-PYRAZOLE-1-CARBOXYLATE

1H-Pyrazole-1-carboxylicacid, 4-formyl-3,5-dimethyl-, 1,1-dimethylethyl ester Specification

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