3-(3-Bromophenyl)-1H-pyrazole

Base Information

• Chemical Name: 3-(3-Bromophenyl)-1H-pyrazole
• CAS No.: 149739-65-1
• Molecular Formula: C₉H₇BrN₂
• Molecular Weight: 223.072
• Hs Code.: 2933199090
• European Community (EC) Number: 624-505-6,687-040-8
• DSSTox Substance ID: DTXSID30933716
• Wikidata: Q72511243
• Mol file: 149739-65-1.mol

Synonyms:3-(3-Bromophenyl)-1H-pyrazole;149739-65-1;5-(3-bromophenyl)-1H-pyrazole;5-(3-Bromo-Phenyl)-1H-Pyrazole;948294-12-0;3-(3-bromophenyl)pyrazole;1H-Pyrazole, 3-(3-bromophenyl)-;MFCD01940433;1-Bromo-3-(1H-Pyrazol-3-Yl)Benzene;1H-Pyrazole, 5-(3-bromophenyl)-;SCHEMBL1786909;DTXSID30933716;NVRXIZHZQPRBKL-UHFFFAOYSA-N;3-(3-bromo-phenyl)-1h-pyrazole;AKOS009158620;AKOS015834605;PS-7801;3-(3-Bromophenyl)-1H-pyrazole, 97%;5-(3-Bromophenyl)-1H-pyrazole, 97%;SY027532;TS-03184;CS-0038370;FT-0731094;FT-0749458;EN300-129699;A808951;Z815437634

Chemical Property of 3-(3-Bromophenyl)-1H-pyrazole

Chemical Property:

• Vapor Pressure: 1.66E-05mmHg at 25°C
• Melting Point: 71-75℃
• Refractive Index: 1.635
• Boiling Point: 375.6 °C at 760 mmHg
• PKA: 13.28±0.10(Predicted)
• Flash Point: 181 °C
• PSA: 28.68000
• Density: 1.565g/cm³
• LogP: 2.83920
• Storage Temp.: 2-8°C
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 221.97926
• Heavy Atom Count: 12
• Complexity: 152

Purity/Quality:

99% ^*data from raw suppliers

5-(3-Bromophenyl)-1H-pyrazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)Br)C2=CC=NN2

Technology Process of 3-(3-Bromophenyl)-1H-pyrazole

There total 3 articles about 3-(3-Bromophenyl)-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: 99.0%

1-(3-bromophenyl)-3-dimethylamino-2-propen-1-one → 3-(3-bromo-phenyl)-1H-pyrazole (149739-65-1,948294-12-0)

Guidance literature:

With hydrazine hydrate; In ethanol; at 85 ℃; for 14h;

Reference yield:

(Z)-1-(3-bromophenyl)-3-(dimethylamino)prop-2-en-1-one (1428581-88-7) → 3-(3-bromo-phenyl)-1H-pyrazole (149739-65-1,948294-12-0)

Guidance literature:

With hydrazine hydrate; In ethanol; for 1h; Reflux;

Reference yield:

1-(3-Bromophenyl)ethanone (2142-63-4) → 3-(3-bromo-phenyl)-1H-pyrazole (149739-65-1,948294-12-0)

Guidance literature:

Multi-step reaction with 2 steps

1: ethanol / 2 h / Reflux

2: hydrazine hydrate / ethanol / 1 h / Reflux

With hydrazine hydrate; In ethanol;

upstream raw materials:

1-(3-Bromophenyl)ethanone

(Z)-1-(3-bromophenyl)-3-(dimethylamino)prop-2-en-1-one

Downstream raw materials:

C₁₈H₁₅BrN₂O

tert-butyl (1-(2-(3-(1H-pyrazol-3-yl)phenyl)-5-fluoropyrimidin-4-yl)piperidin-4-yl)methylcarbamate

3-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1H-pyrazole

tert-butyl 4-(3-(1H-pyrazol-5-yl)phenyl)piperidine-1-carboxylate

Refernces

• 1、 -. "PYRIMIDINE PYRAZOLYL DERIVATIVES AND THEIR USE AS IRAK INHIBITORS". . . Retrieved 2015/07/23.