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176548-70-2

176548-70-2

Identification

Synonyms:3-Bromo-5-fluorobenzoicacid;

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Safety information and MSDS view more

  • Pictogram(s):IrritantXi

  • Hazard Codes:Xi,Xn

  • Signal Word:Warning

  • Hazard Statement:H315 Causes skin irritationH319 Causes serious eye irritation H335 May cause respiratory irritation

  • First-aid measures: General adviceConsult a physician. Show this safety data sheet to the doctor in attendance.If inhaled If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician. In case of skin contact Wash off with soap and plenty of water. Consult a physician. In case of eye contact Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician. If swallowed Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.

  • Fire-fighting measures: Suitable extinguishing media Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide. Wear self-contained breathing apparatus for firefighting if necessary.

  • Accidental release measures: Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust. For personal protection see section 8. Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into the environment must be avoided. Pick up and arrange disposal. Sweep up and shovel. Keep in suitable, closed containers for disposal.

  • Handling and storage: Avoid contact with skin and eyes. Avoid formation of dust and aerosols. Avoid exposure - obtain special instructions before use.Provide appropriate exhaust ventilation at places where dust is formed. For precautions see section 2.2. Store in cool place. Keep container tightly closed in a dry and well-ventilated place.

  • Exposure controls/personal protection:Occupational Exposure limit valuesBiological limit values Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday. Eye/face protection Safety glasses with side-shields conforming to EN166. Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU). Skin protection Wear impervious clothing. The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace. Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique(without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands. The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and the standard EN 374 derived from it. Respiratory protection Wear dust mask when handling large quantities. Thermal hazards

Supplier and reference price view more

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  • Manufacture/Brand:TRC
  • Product Description:3-Bromo-5-fluorobenzoic Acid
  • Packaging:2.5g
  • Price:$ 65
  • Delivery:In stock
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  • Manufacture/Brand:TCI Chemical
  • Product Description:3-Bromo-5-fluorobenzoic Acid >98.0%(GC)(T)
  • Packaging:5g
  • Price:$ 57
  • Delivery:In stock
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  • Manufacture/Brand:TCI Chemical
  • Product Description:3-Bromo-5-fluorobenzoic Acid >98.0%(GC)(T)
  • Packaging:1g
  • Price:$ 19
  • Delivery:In stock
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  • Manufacture/Brand:SynQuest Laboratories
  • Product Description:3-Bromo-5-fluorobenzoic acid 97%
  • Packaging:100 g
  • Price:$ 197
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  • Manufacture/Brand:SynQuest Laboratories
  • Product Description:3-Bromo-5-fluorobenzoic acid 97%
  • Packaging:25 g
  • Price:$ 63
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  • Manufacture/Brand:SynQuest Laboratories
  • Product Description:3-Bromo-5-fluorobenzoic acid 97%
  • Packaging:5 g
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  • Manufacture/Brand:Matrix Scientific
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  • Manufacture/Brand:Matrix Scientific
  • Product Description:3-Bromo-5-fluorobenzoic acid 97%
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Relevant articles and documentsAll total 4 Articles be found

Discovery and characterization of AZD9272 and AZD6538 - Two novel mGluR5 negative allosteric modulators selected for clinical development

Raboisson, Patrick,Breitholtz-Emanuelsson, Anna,Dahlloef, Henrik,Kers, Annika,Minidis, Alexander B. E.,Nordmark, Anna,Stroem, Peter,Terelius, Ylva,Wensbo, David,Edwards, Louise,Isaac, Methvin,Jarvie, Keith,Slassi, Abdelmalik,Wilson, Julie M.,Xin, Tao,Heaton, William L.,Sheehan, Susan M.,McLeod, Donald A.

, p. 6974 - 6979,6 (2020/09/02)

AZD9272 and AZD6538 are two novel mGluR5 negative allosteric modulators selected for further clinical development. An initial high-throughput screening revealed leads with promising profiles, which were further optimized by minor, yet indispensable, structural modifications to bring forth these drug candidates. Advantageously, both compounds may be synthesized in as little as one step. Both are highly potent and selective for the human as well as the rat mGluR5 where they interact at the same binding site than MPEP. They are orally available, allow for long interval administration due to a high metabolic stability and long half-lives in rats and permeate the blood brain barrier to a high extent. AZD9272 has progressed into phase I clinical studies.

Fluorine-flanked congested sites: Minimal, though perceptible buttressing effects on the proton mobility of arenes

Heiss, Christophe,Leroux, Frederic,Schlosser, Manfred

, p. 5242 - 5247 (2007/10/03)

(2,6-Difluorophenyl)trimethylsilane, -triethylsilane and -triisopropylsilane undergo sec-butyllithium-mediated metalation at the 3- and 4-position (ortho and meta relative to the halogen) in ratios of 99.6:0.4, 98:2 and 95:5, respectively. The steric pressure transmitted by the fluorine atoms can be increased if the trialkylsilyl group is locked up on the other side by a relatively voluminous substituent. Whereas (2,6-difluorophenyl)triethylsilane is attacked by lithium 2,2,6,6-tetramethylpiperidide under deprotonation of the 4- and 5-position in a ratio of 99.4:0.6, the proportion of "ortho"/ "meta" metalation changes to 84:16 when (2-bromo-6-fluorophenyl) triethylsilane acts as the substrate. Wiley-VCH Verlag GmbH & Co. KGaA, 2005.

Process route upstream and downstream products

Process route

3-bromo-5-fluorobenzonitrile
179898-34-1

3-bromo-5-fluorobenzonitrile

3-bromo-5-fluorobenzoic acid
176548-70-2

3-bromo-5-fluorobenzoic acid

Conditions
Conditions Yield
With water; sodium hydroxide; for 2h; Reflux;
94%
carbon dioxide
124-38-9,18923-20-1

carbon dioxide

1,3-dibromo-5-fluorobenzene
1435-51-4

1,3-dibromo-5-fluorobenzene

3-bromo-5-fluorobenzoic acid
176548-70-2

3-bromo-5-fluorobenzoic acid

Conditions
Conditions Yield
With n-butyllithium; butyl magnesium bromide; In tetrahydrofuran; hexane; at 0 ℃;
89%
With iodine; magnesium;
55.4%
3-bromo-5-fluoro-4-triethylsilanyl-benzoic acid

3-bromo-5-fluoro-4-triethylsilanyl-benzoic acid

3-bromo-5-fluorobenzoic acid
176548-70-2

3-bromo-5-fluorobenzoic acid

Conditions
Conditions Yield
With tetrabutyl ammonium fluoride; In N,N-dimethyl-formamide; at 155 ℃;
(2-bromo-6-fluorophenyl)triethylsilane
872545-52-3

(2-bromo-6-fluorophenyl)triethylsilane

3-bromo-5-fluorobenzoic acid
176548-70-2

3-bromo-5-fluorobenzoic acid

Conditions
Conditions Yield
Multi-step reaction with 2 steps
1: BuLi / hexane; tetrahydrofuran / -75 °C
2: tetrabutylammonium fluoride trihydrate / dimethylformamide / 155 °C
With n-butyllithium; tetrabutyl ammonium fluoride; In tetrahydrofuran; hexane; N,N-dimethyl-formamide;
3-fluorobromobenzene
1073-06-9

3-fluorobromobenzene

3-bromo-5-fluorobenzoic acid
176548-70-2

3-bromo-5-fluorobenzoic acid

Conditions
Conditions Yield
Multi-step reaction with 3 steps
1: 90 percent / BuLi / hexane; tetrahydrofuran / 2.75 h / -75 °C
2: BuLi / hexane; tetrahydrofuran / -75 °C
3: tetrabutylammonium fluoride trihydrate / dimethylformamide / 155 °C
With n-butyllithium; tetrabutyl ammonium fluoride; In tetrahydrofuran; hexane; N,N-dimethyl-formamide;
1,3-dibromo-5-fluorobenzene
1435-51-4

1,3-dibromo-5-fluorobenzene

3-bromo-5-fluorobenzoic acid
176548-70-2

3-bromo-5-fluorobenzoic acid

Conditions
Conditions Yield
Multi-step reaction with 2 steps
1: pyridine / N,N-dimethyl-formamide / 4.5 h / 150 °C / Inert atmosphere
2: water; sodium hydroxide / 2 h / Reflux
With pyridine; water; sodium hydroxide; In N,N-dimethyl-formamide;
3-bromo-5-fluorobenzoic acid
176548-70-2

3-bromo-5-fluorobenzoic acid

Conditions
Conditions Yield
3-bromo-5-fluorobenzoic acid
176548-70-2

3-bromo-5-fluorobenzoic acid

5-fluoro-3-hydroxymethylbromobenzene
216755-56-5

5-fluoro-3-hydroxymethylbromobenzene

Conditions
Conditions Yield
3-bromo-5-fluorobenzoic acid; With borane-THF; In tetrahydrofuran; at 0 - 20 ℃;
With methanol; In tetrahydrofuran; at 0 ℃;
95%
With borane-THF; In tetrahydrofuran; at 0 - 20 ℃;
95%
With borane-THF; In tetrahydrofuran; at 0 - 20 ℃; for 23.3667h; Inert atmosphere;
67%
With borane-THF; In tetrahydrofuran; at 0 - 20 ℃; for 23.4h; Inert atmosphere;
67%
With borane; In tetrahydrofuran; at 0 - 25 ℃; for 12.5h;
With sodium borohydrid; In diethylene glycol dimethyl ether;
With diisobutylaluminium hydride;
3-bromo-5-fluorobenzoic acid; With triethylamine; methyl chloroformate; In toluene; at 20 ℃;
With lithium aluminium tetrahydride; In tetrahydrofuran; at -78 - 20 ℃;
With water; sodium hydroxide; In tetrahydrofuran;
3-bromo-5-fluorobenzoic acid; With triethylamine; methyl chloroformate; In toluene; at 20 ℃;
With lithium aluminium tetrahydride; In tetrahydrofuran; at -78 - 20 ℃;
With sodium hydroxide; In tetrahydrofuran; water;
With borane-THF; In tetrahydrofuran; at 0 - 20 ℃;
With borane-THF; In tetrahydrofuran; Cooling with ice;
966 mg
3-bromo-5-fluorobenzoic acid
176548-70-2

3-bromo-5-fluorobenzoic acid

3-bromo-5-fluoro-benzoyl chloride
887266-90-2

3-bromo-5-fluoro-benzoyl chloride

Conditions
Conditions Yield
With thionyl chloride; at 80 ℃; for 3h;
97.1%
With oxalyl dichloride; N,N-dimethyl-formamide; In dichloromethane; for 0.5h; Cooling with ice;
93%
With thionyl chloride; N,N-dimethyl-formamide; In dichlorodimethane; at 0 - 5 ℃; for 1h; Heating / reflux;
With thionyl chloride; N,N-dimethyl-formamide; In dichloromethane; at 0 ℃; Reflux;
With thionyl chloride; for 2h; Reflux;
With thionyl chloride; for 2h; Reflux;
With oxalyl dichloride; N,N-dimethyl-formamide; In dichloromethane; at 20 ℃; for 1.66667h;
With oxalyl dichloride; In dichloromethane; N,N-dimethyl-formamide; at 20 ℃; for 1.66667h;
With oxalyl dichloride; N,N-dimethyl-formamide; In dichloromethane; at 20 ℃; for 1.66667h;
With oxalyl dichloride; In dichloromethane; N,N-dimethyl-formamide; at 20 ℃; for 1.66667h;
With oxalyl dichloride; N,N-dimethyl-formamide; In tetrahydrofuran; dichloromethane; at 20 ℃; for 1.5h;
With thionyl chloride; at 70 ℃; for 2h;
With oxalyl dichloride; N,N-dimethyl-formamide; In tetrahydrofuran; dichloromethane; at 20 ℃; for 1.5h;
3-bromo-5-fluorobenzoic acid
176548-70-2

3-bromo-5-fluorobenzoic acid

ethanol
64-17-5

ethanol

ethyl 3-bromo-5-fluorobenzoate
353743-43-8

ethyl 3-bromo-5-fluorobenzoate

Conditions
Conditions Yield
With sulfuric acid; at 20 ℃; for 16h; Reflux;
91%
With sulfuric acid; Reflux;
84%
With sulfuric acid; at 85 ℃;
84%
sulfuric acid; at 90 ℃; for 17h; Heating / reflux;
With sulfuric acid; for 17h; Heating / reflux;

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