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Cas Database

1205-06-7

1205-06-7

Identification

Synonyms:Benzoicacid, p-isothiocyanato-, ethyl ester (7CI,8CI);4-(Ethoxycarbonyl)phenylisothiocyanate;4-Carbethoxyphenyl isothiocyanate;Ethyl4-isothiocyanatobenzoate;NSC 294821;p-Carbethoxyphenyl isothiocyanate;

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Safety information and MSDS view more

  • Pictogram(s):CorrosiveC,ToxicT,IrritantXi

  • Hazard Codes:C,T,Xi

  • Signal Word:Danger

  • Hazard Statement:H302 Harmful if swallowedH312 Harmful in contact with skin H314 Causes severe skin burns and eye damage H332 Harmful if inhaled

  • 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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  • Product Description
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  • Manufacture/Brand:TRC
  • Product Description:4-EthoxycarbonylphenylIsothiocyanate
  • Packaging:100mg
  • Price:$ 75
  • Delivery:In stock
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  • Manufacture/Brand:SynQuest Laboratories
  • Product Description:Ethyl 4-isothiocyanatobenzoate 98%
  • Packaging:500 mg
  • Price:$ 16
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  • Manufacture/Brand:Matrix Scientific
  • Product Description:Ethyl 4-isothiocyanatobenzoate
  • Packaging:500mg
  • Price:$ 95
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  • Manufacture/Brand:Apolloscientific
  • Product Description:4-Ethoxycarbonylphenylisothiocyanate
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  • Price:$ 160
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  • Manufacture/Brand:Apolloscientific
  • Product Description:4-Ethoxycarbonylphenyl isothiocyanate
  • Packaging:500mg
  • Price:$ 14
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  • Manufacture/Brand:Apolloscientific
  • Product Description:4-Ethoxycarbonylphenylisothiocyanate
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  • Manufacture/Brand:American Custom Chemicals Corporation
  • Product Description:4-ETHOXYCARBONYLPHENYL ISOTHIOCYANATE 95.00%
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  • Manufacture/Brand:American Custom Chemicals Corporation
  • Product Description:4-ETHOXYCARBONYLPHENYL ISOTHIOCYANATE 95.00%
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  • Manufacture/Brand:Alfa Aesar
  • Product Description:4-(Ethoxycarbonyl)phenyl isothiocyanate, 97%
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  • Manufacture/Brand:Alfa Aesar
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Relevant articles and documentsAll total 11 Articles be found

Na2S2O8-mediated efficient synthesis of isothiocyanates from primary amines in water

Fu, Zhicheng,Yuan, Wenhao,Chen, Ning,Yang, Zhanhui,Xu, Jiaxi

supporting information, p. 4484 - 4491 (2018/10/17)

We have developed two green, practical, and efficient procedures, including a one-pot one, to synthesize isothiocyanates from amines and carbon disulfide via desulfurization with sodium persulfate. Water is used as the solvent. Basic conditions are necessary for good chemoselectivity for isothiocyanates. Structurally diverse linear and branched alkyl amines and aryl amines are readily converted to isothiocyanates by the two procedures in satisfactory yields. Halogens, benzylic C-H bonds, methylthio, nitro, ester, alkenyl, electron-rich or -deficient (hetero)aryls, acetylenyl, and even phenolic and alcoholic hydroxyls are well tolerated. The one-pot procedure in water can also be used to realize the preparation of chiral isothiocyanates from chiral amines, and the modification of bioactive structures with free amino groups. In large-scale preparation, simple and practical purification procedures independent of column chromatography are developed.

Synthesis and evaluation of frentizole-based indolyl thiourea analogues as MAO/ABAD inhibitors for Alzheimer's disease treatment

Hroch, Lukas,Guest, Patrick,Benek, Ondrej,Soukup, Ondrej,Janockova, Jana,Dolezal, Rafael,Kuca, Kamil,Aitken, Laura,Smith, Terry K.,Gunn-Moore, Frank,Zala, Dominykas,Ramsay, Rona R.,Musilek, Kamil

, p. 1143 - 1152 (2017/02/05)

Alzheimer's disease (AD) is a neurodegenerative disorder associated with an excessive accumulation of amyloid-beta peptide (Aβ). Based on the multifactorial nature of AD, preparation of multi-target-directed ligands presents a viable option to address more pathological events at one time. A novel class of asymmetrical disubstituted indolyl thioureas have been designed and synthesized to interact with monoamine oxidase (MAO) and/or amyloid-binding alcohol dehydrogenase (ABAD). The design combines the features of known MAO inhibitors scaffolds (e.g. rasagiline or ladostigil) and a frentizole moiety with potential to interact with ABAD. Evaluation against MAO identified several compounds that inhibited in the low to moderate micromolar range. The most promising compound (19) inhibited human MAO-A and MAO-B with IC50values of 6.34 μM and 0.30 μM, respectively. ABAD activity evaluation did not show any highly potent compound, but the compound series allowed identification of structural features to assist the future development of ABAD inhibitors. Finally, several of the compounds were found to be potent inhibitors of horseradish peroxidase (HRP), preventing the use of the Amplex Red assay to detect hydrogen peroxide produced by MAO, highlighting the need for serious precautions when using an enzyme-coupled assay.

Synthesis and SAR of selective small molecule neuropeptide y Y2 receptor antagonists

Mittapalli, Gopi Kumar,Vellucci, Danielle,Yang, Jun,Toussaint, Marion,Brothers, Shaun P.,Wahlestedt, Claes,Roberts, Edward

scheme or table, p. 3916 - 3920 (2012/07/03)

Highly potent and selective small molecule neuropeptide Y Y2 receptor antagonists are reported. The systematic SAR exploration of a hit molecule N-(4-ethoxyphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide, identified from HTS, led to the discovery of highly potent NPY Y2 antagonists 16 (CYM 9484) and 54 (CYM 9552) with IC50 values of 19 nM and 12 nM respectively.

Process route upstream and downstream products

Process route

C<sub>10</sub>H<sub>11</sub>NO<sub>2</sub>S<sub>2</sub>*C<sub>6</sub>H<sub>12</sub>N<sub>2</sub>

C10H11NO2S2*C6H12N2

4-ethoxycarbonylphenyl isothiocyanate
1205-06-7

4-ethoxycarbonylphenyl isothiocyanate

Conditions
Conditions Yield
With bis(trichloromethyl) carbonate; In chloroform; at 0 - 20 ℃; for 4.5h;
carbon disulfide
75-15-0,12122-00-8

carbon disulfide

p-aminoethylbenzoate
94-09-7

p-aminoethylbenzoate

4-ethoxycarbonylphenyl isothiocyanate
1205-06-7

4-ethoxycarbonylphenyl isothiocyanate

Conditions
Conditions Yield
p-aminoethylbenzoate; With sodium hydride; In tetrahydrofuran; mineral oil; for 0.166667h; Cooling with ice;
carbon disulfide; In tetrahydrofuran; mineral oil; for 18h; Reflux;
With dmap; di-tert-butyl dicarbonate; In tetrahydrofuran; mineral oil; at 0 - 20 ℃; for 1h;
C<sub>10</sub>H<sub>11</sub>NO<sub>2</sub>S<sub>2</sub>*C<sub>6</sub>H<sub>15</sub>N

C10H11NO2S2*C6H15N

4-ethoxycarbonylphenyl isothiocyanate
1205-06-7

4-ethoxycarbonylphenyl isothiocyanate

Conditions
Conditions Yield
With sodium persulfate; potassium carbonate; In water; at 20 ℃; for 1h; chemoselective reaction; Green chemistry;
78%
bis(1H-benzo[d][1,2,3]triazol-1-yl)methanethione
4314-19-6

bis(1H-benzo[d][1,2,3]triazol-1-yl)methanethione

p-aminoethylbenzoate
94-09-7

p-aminoethylbenzoate

4-ethoxycarbonylphenyl isothiocyanate
1205-06-7

4-ethoxycarbonylphenyl isothiocyanate

Conditions
Conditions Yield
In dichloromethane; at 20 ℃; for 18h;
99%
Langlois reagent
2926-29-6

Langlois reagent

p-aminoethylbenzoate
94-09-7

p-aminoethylbenzoate

4-ethoxycarbonylphenyl isothiocyanate
1205-06-7

4-ethoxycarbonylphenyl isothiocyanate

Conditions
Conditions Yield
With copper(l) iodide; phosphonic acid diethyl ester; In toluene; at 110 ℃; for 16h; Reagent/catalyst; Solvent; Temperature; Catalytic behavior; Schlenk technique; Green chemistry;
85%
p-aminoethylbenzoate
94-09-7

p-aminoethylbenzoate

4-ethoxycarbonylphenyl isothiocyanate
1205-06-7

4-ethoxycarbonylphenyl isothiocyanate

Conditions
Conditions Yield
Multi-step reaction with 2 steps
1: acetone / 20 °C
2: bis(trichloromethyl) carbonate / chloroform / 4.5 h / 0 - 20 °C
With bis(trichloromethyl) carbonate; In chloroform; acetone;
Multi-step reaction with 2 steps
1: Petroleum ether; ethyl acetate / 20 °C
2: sodium persulfate; potassium carbonate / water / 1 h / 20 °C / Green chemistry
With sodium persulfate; potassium carbonate; In water; ethyl acetate; Petroleum ether;
bis(trichloromethyl) carbonate
32315-10-9

bis(trichloromethyl) carbonate

p-aminoethylbenzoate
94-09-7

p-aminoethylbenzoate

4-ethoxycarbonylphenyl isothiocyanate
1205-06-7

4-ethoxycarbonylphenyl isothiocyanate

Conditions
Conditions Yield
p-aminoethylbenzoate; With 1,4-diaza-bicyclo[2.2.2]octane; carbon disulfide; at 20 ℃; for 12h;
bis(trichloromethyl) carbonate; Reflux;
di-2-pyridyl thionocarbonate
96989-50-3

di-2-pyridyl thionocarbonate

p-aminoethylbenzoate
94-09-7

p-aminoethylbenzoate

4-ethoxycarbonylphenyl isothiocyanate
1205-06-7

4-ethoxycarbonylphenyl isothiocyanate

Conditions
Conditions Yield
In dichloromethane; at 20 ℃; for 2h;
4-amino-benzoic acid
150-13-0,159246-81-8,8014-65-1

4-amino-benzoic acid

4-ethoxycarbonylphenyl isothiocyanate
1205-06-7

4-ethoxycarbonylphenyl isothiocyanate

Conditions
Conditions Yield
Multi-step reaction with 2 steps
1.1: thionyl chloride / 4 h / Reflux
1.2: pH 7 - 8
2.1: 1,4-diaza-bicyclo[2.2.2]octane; carbon disulfide / 12 h / 20 °C
2.2: Reflux
With 1,4-diaza-bicyclo[2.2.2]octane; carbon disulfide; thionyl chloride;
4-ethoxycarbonylphenyl isothiocyanate
1205-06-7

4-ethoxycarbonylphenyl isothiocyanate

Conditions
Conditions Yield
4-Amino-benzoesaeure-ethylester, N,N-Diethyl-thiocarbamid, sd. Toluol, 2h;
(yield)79.5percent;
4-Aminobenzoesaeureaethylester, Thiophosgen;
1-Thiocyanato-2-isothiocyanato-naphthalin, 4-Ethoxycarbonyl-anilin (1 Mol), sd. Acn., neben N,N'-<4-Ethoxycarbonyl-phenyl>-thioharnstoff und 2-Amino-naphthothiazol;
4-Amino-benzoesaeure-ethylester u.Thiophosgen in wss. Salzsaeure;
entspr. Amin, entspr. Thiocarbamoylhalid;

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