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Cas Database

501-53-1

501-53-1

Identification

  • Product Name:Benzyl chloroformate

  • CAS Number: 501-53-1

  • EINECS:207-925-0

  • Molecular Weight:170.595

  • Molecular Formula: C8H7ClO2

  • HS Code:2915 90 70

  • Mol File:501-53-1.mol

Synonyms:Benzyl chlorocarbonate;Benzyloxycarbonyl chloride;Benzylcarbonyl chloride;Z-Cl;Benzyl carbonochloridate;Carbobenzoxy chloride;Chloroformic acid, benzyl ester;Formic acid, chloro-, benzyl ester;Carbonochloridic acid, phenylmethyl ester;Benzyl Chlorofomate;n-Amyl chloroformate,n-pentyl chloroformate;CBZ-CL;Benzyl chloroformate (CBZ-Cl);Carboobenzoxy Chloride;Cbz-Cl (Carboobenzoxy Chloride);

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Safety information and MSDS view more

  • Pictogram(s):ToxicT, CorrosiveC, DangerousN, FlammableF

  • Hazard Codes:T,C,N,F

  • Signal Word:Danger

  • Hazard Statement:H314 Causes severe skin burns and eye damageH410 Very toxic to aquatic life with long lasting effects

  • First-aid measures: General adviceConsult a physician. Show this safety data sheet to the doctor in attendance.If inhaled Fresh air, rest. Half-upright position. Artificial respiration may be needed. Refer for medical attention. In case of skin contact Remove contaminated clothes. Rinse skin with plenty of water or shower. In case of eye contact First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention. If swallowed Do NOT induce vomiting. Give one or two glasses of water to drink. Refer for medical attention . Inhalation causes mucous membrane irritation. Eyes are irritated by excessive exposure to vapor. Liquid causes severe irritation of eyes and irritates skin. Ingestion causes irritation of mouth and stomach. (USCG, 1999)

  • Fire-fighting measures: Suitable extinguishing media EXTINGUISH WITH DRY CHEMICALS, FOAM OR CARBON DIOXIDE. Special Hazards of Combustion Products: Toxic phosgene, hydrogen chloride, and benzyl chloride vapors may form. Behavior in Fire: Containers may explode. (USCG, 1999) 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. Collect leaking and spilled liquid in sealable containers as far as possible. Carefully collect remainder. Then store and dispose of according to local regulations. Personal protection: complete protective clothing including self-contained breathing apparatus. 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. Separated from food and feedstuffs. Dry. Well closed.

  • 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

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  • Manufacture/Brand:TRC
  • Product Description:Benzyl Chloroformate
  • Packaging:50g
  • Price:$ 120
  • Delivery:In stock
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  • Manufacture/Brand:TCI Chemical
  • Product Description:Benzyl Chloroformate >96.0%(T)
  • Packaging:250g
  • Price:$ 76
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  • Manufacture/Brand:TCI Chemical
  • Product Description:Benzyl Chloroformate >96.0%(T)
  • Packaging:25g
  • Price:$ 29
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  • Manufacture/Brand:SynQuest Laboratories
  • Product Description:Benzyl chloroformate 95%
  • Packaging:25 g
  • Price:$ 20
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  • Manufacture/Brand:SynQuest Laboratories
  • Product Description:Benzyl chloroformate 95%
  • Packaging:100 g
  • Price:$ 75
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  • Manufacture/Brand:Sigma-Aldrich
  • Product Description:Benzyl chloroformate (stabilised) for synthesis. CAS 501-53-1, molar mass 170.59 g/mol., (stabilised) for synthesis
  • Packaging:8146880250
  • Price:$ 170
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  • Manufacture/Brand:Oakwood
  • Product Description:CBZ-Cl
  • Packaging:10g
  • Price:$ 23
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  • Manufacture/Brand:Oakwood
  • Product Description:CBZ-Cl
  • Packaging:25g
  • Price:$ 66
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  • Manufacture/Brand:Oakwood
  • Product Description:CBZ-Cl
  • Packaging:5g
  • Price:$ 13
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  • Manufacture/Brand:Oakwood
  • Product Description:CBZ-Cl
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Relevant articles and documentsAll total 44 Articles be found

Synthesis of N-trifluoromethyl amides from carboxylic acids

Flavell, Robert R.,Liu, Jianbo,Parker, Matthew F. L.,Toste, F. Dean,Wang, Sinan,Wilson, David M.

supporting information, p. 2245 - 2255 (2021/08/12)

Found in biomolecules, pharmaceuticals, and agrochemicals, amide-containing molecules are ubiquitous in nature, and their derivatization represents a significant methodological goal in fluorine chemistry. Trifluoromethyl amides have emerged as important functional groups frequently found in pharmaceutical compounds. To date, there is no strategy for synthesizing N-trifluoromethyl amides from abundant organic carboxylic acid derivatives, which are ideal starting materials in amide synthesis. Here, we report the synthesis of N-trifluoromethyl amides from carboxylic acid halides and esters under mild conditions via isothiocyanates in the presence of silver fluoride at room temperature. Through this strategy, isothiocyanates are desulfurized with AgF, and then the formed derivative is acylated to afford N-trifluoromethyl amides, including previously inaccessible structures. This method shows broad scope, provides a platform for rapidly generating N-trifluoromethyl amides by virtue of the diversity and availability of both reaction partners, and should find application in the modification of advanced intermediates.

COMPOUNDS AND USES THEREOF

-

Page/Page column 157; 158, (2021/08/06)

The present disclosure features compounds and methods useful for the treatment of BAF complex-related disorders.

Discovery of Novel Apigenin-Piperazine Hybrids as Potent and Selective Poly (ADP-Ribose) Polymerase-1 (PARP-1) Inhibitors for the Treatment of Cancer

Long, Huan,Hu, Xiaolong,Wang, Baolin,Wang, Quan,Wang, Rong,Liu, Shumeng,Xiong, Fei,Jiang, Zhenzhou,Zhang, Xiao-Qi,Ye, Wen-Cai,Wang, Hao

, p. 12089 - 12108 (2021/09/06)

Poly (ADP-ribose) polymerase-1 (PARP-1) is a potential target for the discovery of chemosensitizers and anticancer drugs. Amentoflavone (AMF) is reported to be a selective PARP-1 inhibitor. Here, structural modifications and trimming of AMF have led to a series of AMF derivatives (9a-h) and apigenin-piperazine/piperidine hybrids (14a-p, 15a-p, 17a-h, and 19a-f), respectively. Among these compounds, 15l exhibited a potent PARP-1 inhibitory effect (IC50 = 14.7 nM) and possessed high selectivity to PARP-1 over PARP-2 (61.2-fold). Molecular dynamics simulation and the cellular thermal shift assay revealed that 15l directly bound to the PARP-1 structure. In in vitro and in vivo studies, 15l showed a potent chemotherapy sensitizing effect against A549 cells and a selective cytotoxic effect toward SK-OV-3 cells through PARP-1 inhibition. 15l·2HCl also displayed good ADME characteristics, pharmacokinetic parameters, and a desirable safety margin. These findings demonstrated that 15l·2HCl may serve as a lead compound for chemosensitizers and the (BRCA-1)-deficient cancer therapy.

Photo-on-Demand Synthesis of Chloroformates with a Chloroform Solution Containing an Alcohol and Its One-Pot Conversion to Carbonates and Carbamates

Liang, Fengying,Suzuki, Yuto,Tsuda, Akihiko,Yanai, Masaki

supporting information, (2020/04/21)

Chloroformates are key reagents for synthesizing carbonates and carbamates. The present study reports a novel photo-on-demand in situ synthesis of chloroformates with a CHCl3 solution containing a primary alkyl alcohol. It further allowed the one-pot synthesis of carbonates and carbamates through subsequent addition of alcohols or amines, respectively.

Versatile Cp*Co(III)(LX) Catalyst System for Selective Intramolecular C-H Amidation Reactions

Chang, Sukbok,Jung, Hoimin,Kim, Dongwook,Lee, Jeonghyo,Lee, Jia,Park, Juhyeon

supporting information, p. 12324 - 12332 (2020/08/06)

Herein, we report the development of a tailored cobalt catalyst system of Cp*Co(III)(LX) toward intramolecular C-H nitrene insertion of azidoformates to afford cyclic carbamates. The cobalt complexes were easy to prepare and bench-stable, thus offering a convenient reaction protocol. The catalytic reactivity was significantly improved by the electronic tuning of the bidentate LX ligands, and the observed regioselectivity was rationalized by the conformational analysis and DFT calculations of the transition states. The superior performance of the newly developed cobalt catalyst system could be broadly applied to both C(sp2)-H and C(sp3)-H carbamation reactions under mild conditions.

Process route upstream and downstream products

Process route

benzyl carbonochloridate
39608-52-1

benzyl carbonochloridate

benzyl chloroformate
501-53-1,94274-21-2

benzyl chloroformate

Conditions
Conditions Yield
With thionyl chloride; at 90 ℃; for 3h;
With thionyl chloride; for 6h; Heating;
With thionyl chloride; for 4h; Reflux;
With thionyl chloride; at 90 ℃; for 2h;
With oxalyl dichloride; N,N-dimethyl-formamide; In dichloromethane; at 0 - 20 ℃;
1-adamantylfluoroformate
62087-82-5

1-adamantylfluoroformate

benzyl chloroformate
501-53-1,94274-21-2

benzyl chloroformate

Conditions
Conditions Yield
With sodium hydrogencarbonate; In tetrahydrofuran; at 0 - 20 ℃;
76%
bis(trichloromethyl) carbonate
32315-10-9

bis(trichloromethyl) carbonate

benzyl alcohol
100-51-6,185532-71-2

benzyl alcohol

benzyl chloroformate
501-53-1,94274-21-2

benzyl chloroformate

Conditions
Conditions Yield
With pyridine; In dichloromethane; at -5 - 10 ℃; for 13h; Reagent/catalyst; Temperature; Solvent;
99%
With pyridine; In dichloromethane;
98%
With pyridine; In dichloromethane;
98%
In tetrachloromethane; at 5 - 20 ℃; Cooling with ice;
95.6%
bis(trichloromethyl) carbonate; With sodium carbonate; N,N-dimethyl-formamide; In toluene; at 0 ℃; for 0.5h;
benzyl alcohol; In toluene; at 0 ℃; for 8.5h; Product distribution / selectivity;
bis(trichloromethyl) carbonate; With potassium carbonate; N,N-dimethyl-formamide; In toluene; at 0 ℃; for 0.5h;
benzyl alcohol; In toluene; at 0 ℃; for 8.5h; Product distribution / selectivity;
bis(trichloromethyl) carbonate; With sodium hydrogencarbonate; N,N-dimethyl-formamide; In toluene; at 0 ℃; for 0.5h;
benzyl alcohol; In toluene; at 0 ℃; for 8.5h; Product distribution / selectivity;
With N-ethyl-N,N-diisopropylamine; In 1,2-dichloro-ethane; at 75 ℃; for 0.5h; Inert atmosphere;
With N-ethyl-N,N-diisopropylamine;
With sodium carbonate; In toluene; at 0 ℃; for 6h;
With pyridine; In dichloromethane; at 0 - 20 ℃; Inert atmosphere;
With triethylamine; In dichloromethane; at 0 ℃; for 0.5h;
With pyridine; In toluene; at 0 - 20 ℃;
With N-ethyl-N,N-diisopropylamine; In dichloromethane; at 0 - 20 ℃; Inert atmosphere;
phosgene
75-44-5

phosgene

benzyl alcohol
100-51-6,185532-71-2

benzyl alcohol

benzyl chloroformate
501-53-1,94274-21-2

benzyl chloroformate

Conditions
Conditions Yield
With toluene; anfangs unter Kuehlung;
at -8 ℃;
With 2,3-Dimethylaniline;
With quinoline;
With antipyrine;
at 50 ℃; for 3h;
In tetrahydrofuran; for 1h;
In toluene; at 0 - 20 ℃;
In dichloromethane; toluene; at 20 ℃; Inert atmosphere;
With triethylamine; In dichloromethane;
In toluene; at 20 ℃;
benzyl N-[2-(hydroxyethoxy)ethyl]-N-methylcarbamate

benzyl N-[2-(hydroxyethoxy)ethyl]-N-methylcarbamate

p-toluenesulfonyl chloride
98-59-9

p-toluenesulfonyl chloride

benzyl chloroformate
501-53-1,94274-21-2

benzyl chloroformate

Conditions
Conditions Yield
With dmap; triethylamine; In dichloromethane; at 0 - 20 ℃; for 7h;
S-methyl O-benzyl carbonothioate
22426-83-1

S-methyl O-benzyl carbonothioate

benzyl chloroformate
501-53-1,94274-21-2

benzyl chloroformate

Conditions
Conditions Yield
With sulfuryl dichloride; at 0 - 20 ℃; for 1h;
100%
With sulfuryl dichloride; at 20 ℃; for 1h;
72%
With sulfuryl dichloride; at 0 - 20 ℃; for 1h;
72%
bis(trichloromethyl) carbonate
32315-10-9

bis(trichloromethyl) carbonate

phenylmethanethiol
100-53-8

phenylmethanethiol

benzyl chloroformate
501-53-1,94274-21-2

benzyl chloroformate

Conditions
Conditions Yield
With triethylamine; In dichloromethane;
S-ethyl O-benzyl carbonothioate
110177-67-8

S-ethyl O-benzyl carbonothioate

benzyl chloroformate
501-53-1,94274-21-2

benzyl chloroformate

Conditions
Conditions Yield
With sulfuryl dichloride; at 20 ℃; for 1h;
81%
With sulfuryl dichloride; at 0 - 20 ℃; for 1h;
81%
bis(trichloromethyl) carbonate
32315-10-9

bis(trichloromethyl) carbonate

phenylmethanethiol
100-53-8

phenylmethanethiol

2-amino-3-methylbutane
598-74-3

2-amino-3-methylbutane

benzyl chloroformate
501-53-1,94274-21-2

benzyl chloroformate

Conditions
Conditions Yield
With triethylamine; In dichloromethane;
benzyl alcohol
100-51-6,185532-71-2

benzyl alcohol

benzyl chloroformate
501-53-1,94274-21-2

benzyl chloroformate

Conditions
Conditions Yield
Multi-step reaction with 3 steps
1: DBU / tetrahydrofuran / 1 h / 20 °C / 750.06 Torr
2: tetrahydrofuran / 2 h / 20 °C / 750.06 Torr
3: 81 percent / sulfuryl chloride / 1 h / 0 - 20 °C
With sulfuryl dichloride; 1,8-diazabicyclo[5.4.0]undec-7-ene; In tetrahydrofuran;
Multi-step reaction with 3 steps
1: DBU / tetrahydrofuran / 1 h / 20 °C / 750.06 Torr
2: 1.62 g / tetrahydrofuran / 16 h / 20 °C / 750.06 Torr
3: 72 percent / sulfuryl chloride / 1 h / 0 - 20 °C
With sulfuryl dichloride; 1,8-diazabicyclo[5.4.0]undec-7-ene; In tetrahydrofuran;
Multi-step reaction with 3 steps
1: sulfur; DBU / tetrahydrofuran / 6 h / 80 °C / 7500.6 Torr
2: tetrahydrofuran / 2 h / 20 °C / 750.06 Torr
3: 81 percent / sulfuryl chloride / 1 h / 0 - 20 °C
With sulfuryl dichloride; sulfur; 1,8-diazabicyclo[5.4.0]undec-7-ene; In tetrahydrofuran;
Multi-step reaction with 3 steps
1: sulfur; DBU / tetrahydrofuran / 6 h / 80 °C / 7500.6 Torr
2: 1.62 g / tetrahydrofuran / 16 h / 20 °C / 750.06 Torr
3: 72 percent / sulfuryl chloride / 1 h / 0 - 20 °C
With sulfuryl dichloride; sulfur; 1,8-diazabicyclo[5.4.0]undec-7-ene; In tetrahydrofuran;
Multi-step reaction with 2 steps
1.1: DBU / tetrahydrofuran / 1 h / 20 °C / 750.06 Torr
1.2: 92 percent / tetrahydrofuran / 2 h / 20 °C / 750.06 Torr
2.1: 81 percent / SO2Cl2 / 1 h / 20 °C
With sulfuryl dichloride; 1,8-diazabicyclo[5.4.0]undec-7-ene; In tetrahydrofuran;
Multi-step reaction with 2 steps
1.1: DBU / tetrahydrofuran / 1 h / 20 °C / 750.06 Torr
1.2: 87 percent / tetrahydrofuran / 2 h / 20 °C / 750.06 Torr
2.1: 72 percent / SO2Cl2 / 1 h / 20 °C
With sulfuryl dichloride; 1,8-diazabicyclo[5.4.0]undec-7-ene; In tetrahydrofuran;
Multi-step reaction with 2 steps
1.1: S; DBU / tetrahydrofuran / 6 h / 80 °C / 7500.6 Torr
1.2: 89 percent / tetrahydrofuran / 16 h / 20 °C / 750.06 Torr
2.1: 72 percent / SO2Cl2 / 1 h / 20 °C
With sulfuryl dichloride; sulfur; 1,8-diazabicyclo[5.4.0]undec-7-ene; In tetrahydrofuran;

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  • Hangzhou Dingyan Chem Co., Ltd
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