3-tert-butyl-1H-pyrazole

Base Information

• Chemical Name: 3-tert-butyl-1H-pyrazole
• CAS No.: 15802-80-9
• Molecular Formula: C7H12 N2
• Molecular Weight: 124.186
• Hs Code.: 2933199090
• European Community (EC) Number: 815-250-3
• DSSTox Substance ID: DTXSID70166349
• Nikkaji Number: J149.375B,J478.991A
• Wikidata: Q83035547
• Mol file: 15802-80-9.mol

Synonyms:3-tert-butyl-1H-pyrazole;15802-80-9;3-(tert-butyl)pyrazole;5-tert-butyl-1H-pyrazole;3-(tert-butyl)-1H-pyrazole;3(5)-t-Butylpyrazole;1H-Pyrazole, 3-(1,1-dimethylethyl)-;3-t-butylpyrazole;5(3)-tert-butyl-1H-pyrazole;MFCD00127337;Isobutylcinnamate;5-t-butylpyrazole;3-tert-butylpyrazole;3-t-butyl-1H-pyrazole;Bionet2_000181;SCHEMBL179489;AMY4798;DTXSID70166349;HMS1364I05;3-(1,1-dimethylethyl)1H-pyrazole;AC1703;BBL018007;STK503396;3-(1,1-dimethylethyl)-1H-pyrazole;AKOS005169394;AKOS016023697;SY024951;BB 0219818;CS-0043476;FT-0679113;3B-013;EN300-222223;A883457;Z815437764

Chemical Property of 3-tert-butyl-1H-pyrazole

Chemical Property:

• Vapor Pressure: 0.179mmHg at 25°C
• Melting Point: 53-54 °C
• Boiling Point: 219.1°C at 760 mmHg
• PKA: 14.80±0.10(Predicted)
• Flash Point: 87.9°C
• PSA: 28.68000
• Density: 0.972g/cm³
• LogP: 1.70720
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 124.100048391
• Heavy Atom Count: 9
• Complexity: 93.6

Purity/Quality:

99% ^*data from raw suppliers

3-tert-Butyl-1H-pyrazole ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22-36/37/38
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=CC=NN1

Technology Process of 3-tert-butyl-1H-pyrazole

There total 13 articles about 3-tert-butyl-1H-pyrazole which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 61.0%

3,3-dimethyl-butan-2-one (75-97-8) + bis(dimethylamino)methoxymethane (1186-70-5) → 3-tert-butyl-1H-pyrazole (15802-80-9)

Guidance literature:

3,3-dimethyl-butan-2-one; bis(dimethylamino)methoxymethane; for 10h; Heating / reflux;

With hydrazine; In butan-1-ol; for 7h; Heating / reflux;

Reference yield: 56.0%

pivaloylacetaldehyde (23459-13-4) → 3-tert-butyl-1H-pyrazole (15802-80-9)

Guidance literature:

With ethanol; hydrazine hydrate; In methanol; tert-butyl methyl ether; at 50 - 80 ℃; for 2h; Inert atmosphere;

DOI:10.1002/hlca.201100375

Reference yield: 55.0%

3,3-Dimethylbut-1-yne (917-92-0) + diazomethyl-trimethyl-silane (18107-18-1) → 3-tert-butyl-1H-pyrazole (15802-80-9)

Guidance literature:

at 140 ℃; for 0.75h; microwave irradiation;

DOI:10.3987/COM-06-10803

upstream raw materials:

3-t-butyl Δ²-pyrazoline

E-2-chlorovinyl t-butyl ketone

1-Benzyl-4-t-butylpyrimidinium bromide

N-(p-nitrophenyl)-4,6-dimethylpyrimidinium bromide

Downstream raw materials:

4-bromo-3⁽⁵⁾-tert-butyl-1H-pyrazole

[4-(3-tert-butyl-1H-pyrazol-1-yl)-2-(trifluoromethyl)-phenyl]-(6,11-dihydro-5H-pyrido[2,3-b][1,5]benzodiazepin-6-yl)-methanone

fac-[Mn(CO)3(3⁽⁵⁾-tert-butylpyrazole)3][B(3,5-bis(trifluoromethyl)phenyl)4]

Refernces

• 1、 Bertogg, Andreas,Hintermann, Lukas,Huber, Dominique P.,Perseghini, Mauro,Sanna, Maria,Togni, Antonio. "Substrate range of the titanium TADDOLate catalyzed asymmetric fluorination of activated carbonyl compounds". experimental part. p. 353 - 403. Retrieved 2012/05/07.
• 2、 -. "MALONONITRILE COMPOUND AND USE THEREOF". Page/Page column 42-43. . Retrieved 2008/06/13.