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538-28-3 Usage

Chemical Properties

off-white to light beige crystalline powder

Uses

Reagent for cobalt and nickel; identification and separation of carboxylic, sulfinic, and sulfonic acid.

General Description

S-benzylisothiourea analogs (2-benzyl-2-thiopseudourea hydrochloride), as small-molecule inhibitors of indoleamine-2,3-dioxygenase, has been studied.

Safety Profile

Poison by ingestion,intraperitoneal, subcutaneous, and intravenous routes.When heated to decomposition it emits very toxic fumesof HCl, SOx, and NOx.

Purification Methods

Crystallise the chloride from 0.2M HCl (2mL/g) or EtOH and it dry in air. [Beilstein 6 III 1600.]

Check Digit Verification of cas no

The CAS Registry Mumber 538-28-3 includes 6 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 3 digits, 5,3 and 8 respectively; the second part has 2 digits, 2 and 8 respectively.
Calculate Digit Verification of CAS Registry Number 538-28:
(5*5)+(4*3)+(3*8)+(2*2)+(1*8)=73
73 % 10 = 3
So 538-28-3 is a valid CAS Registry Number.
InChI:InChI=1/C8H10N2S.ClH/c9-8(10)11-6-7-4-2-1-3-5-7;/h1-5H,6H2,(H3,9,10);1H

538-28-3 Well-known Company Product Price

  • Brand
  • (Code)Product description
  • CAS number
  • Packaging
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  • Detail
  • Alfa Aesar

  • (A15914)  S-Benzylisothiouronium chloride, 98+%   

  • 538-28-3

  • 50g

  • 461.0CNY

  • Detail
  • Alfa Aesar

  • (A15914)  S-Benzylisothiouronium chloride, 98+%   

  • 538-28-3

  • 250g

  • 1610.0CNY

  • Detail
  • Alfa Aesar

  • (A15914)  S-Benzylisothiouronium chloride, 98+%   

  • 538-28-3

  • 1000g

  • 4108.0CNY

  • Detail
  • Aldrich

  • (251038)  2-Benzyl-2-thiopseudoureahydrochloride  98%

  • 538-28-3

  • 251038-100G

  • 1,202.76CNY

  • Detail

538-28-3SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 12, 2017

Revision Date: Aug 12, 2017

1.Identification

1.1 GHS Product identifier

Product name 2-Benzyl-2-thiopseudourea hydrochloride

1.2 Other means of identification

Product number -
Other names tl944

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:538-28-3 SDS

538-28-3Synthetic route

benzyl chloride
100-44-7

benzyl chloride

thiourea
17356-08-0

thiourea

S-benzylisothiourea hydrochloride
538-28-3

S-benzylisothiourea hydrochloride

Conditions
ConditionsYield
for 24h; Heating;97%
In ethanol at 95℃; for 2h;86%
In ethanol for 4h; Heating;85%
benzyl bromide
100-39-0

benzyl bromide

thiourea
17356-08-0

thiourea

S-benzylisothiourea hydrochloride
538-28-3

S-benzylisothiourea hydrochloride

Conditions
ConditionsYield
Stage #1: thiourea With hydrogenchloride In ethanol; water for 0.5h;
Stage #2: benzyl bromide In methanol; ethanol; water
93%
thiourea
17356-08-0

thiourea

benzyl alcohol
100-51-6

benzyl alcohol

S-benzylisothiourea hydrochloride
538-28-3

S-benzylisothiourea hydrochloride

Conditions
ConditionsYield
With hydrogenchloride 2.) MeOH; Multistep reaction;
hydrogencarbonate of S-benzyl-isothiourea

hydrogencarbonate of S-benzyl-isothiourea

S-benzylisothiourea hydrochloride
538-28-3

S-benzylisothiourea hydrochloride

Conditions
ConditionsYield
With hydrogenchloride
benzyl alcohol
100-51-6

benzyl alcohol

(+-)-6-methyl-2-oxo-tetrahydro-pyran-3-carbaldehyde

(+-)-6-methyl-2-oxo-tetrahydro-pyran-3-carbaldehyde

S-benzylisothiourea hydrochloride
538-28-3

S-benzylisothiourea hydrochloride

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: thionyl chloride / pyridine / Ambient temperature
2: 85 percent / ethanol / 4 h / Heating
View Scheme
1-bromo-butane
109-65-9

1-bromo-butane

S-benzylisothiourea hydrochloride
538-28-3

S-benzylisothiourea hydrochloride

benzyl butyl sulfide
5184-47-4

benzyl butyl sulfide

Conditions
ConditionsYield
With sodium hydroxide; tetrabutylammomium bromide In benzene for 0.666667h; Ambient temperature;98%
1-bromo-octane
111-83-1

1-bromo-octane

S-benzylisothiourea hydrochloride
538-28-3

S-benzylisothiourea hydrochloride

octyl benzyl sulfide
85293-39-6

octyl benzyl sulfide

Conditions
ConditionsYield
With sodium hydroxide; tetrabutylammomium bromide In benzene for 0.666667h; Ambient temperature;96.7%
S-benzylisothiourea hydrochloride
538-28-3

S-benzylisothiourea hydrochloride

benzenesulfonyl chloride
1939-99-7

benzenesulfonyl chloride

Conditions
ConditionsYield
With tert-butylhypochlorite In water; acetonitrile at 0 - 20℃;96%
With hydrogenchloride; sodium chlorite In acetonitrile at 10 - 20℃; for 0.5h; Solvent; Time; Green chemistry;82%
With hydrogenchloride; iodosylbenzene for 0.0833333h;65%
S-benzylisothiourea hydrochloride
538-28-3

S-benzylisothiourea hydrochloride

α-bromoacetophenone
70-11-1

α-bromoacetophenone

2-benzylsulfanyl-1-phenylethanone
2408-88-0

2-benzylsulfanyl-1-phenylethanone

Conditions
ConditionsYield
With sodium hydroxide; tetrabutylammomium bromide In benzene for 0.666667h; Ambient temperature;96%
S-benzylisothiourea hydrochloride
538-28-3

S-benzylisothiourea hydrochloride

3-chloroprop-1-ene
107-05-1

3-chloroprop-1-ene

allyl(benzyl)sulfide
6937-97-9

allyl(benzyl)sulfide

Conditions
ConditionsYield
With sodium hydroxide; tetrabutylammomium bromide In benzene for 0.666667h; Ambient temperature;96%
S-benzylisothiourea hydrochloride
538-28-3

S-benzylisothiourea hydrochloride

2,4-dichlorobenzaldeyhde
874-42-0

2,4-dichlorobenzaldeyhde

ethyl 2-cyanoacetate
105-56-6

ethyl 2-cyanoacetate

2-(benzylthio)-4-(2,4-dichlorophenyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
1362426-25-2

2-(benzylthio)-4-(2,4-dichlorophenyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile

Conditions
ConditionsYield
With sodium hydroxide In methanol at 70℃; for 0.5h;96%
S-benzylisothiourea hydrochloride
538-28-3

S-benzylisothiourea hydrochloride

3,4,5-trimethoxy-benzaldehyde
86-81-7

3,4,5-trimethoxy-benzaldehyde

ethyl 2-cyanoacetate
105-56-6

ethyl 2-cyanoacetate

2-(benzylthio)-4-(3,4,5-trimethoxyphenyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
1362426-31-0

2-(benzylthio)-4-(3,4,5-trimethoxyphenyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile

Conditions
ConditionsYield
With sodium hydroxide In methanol at 70℃; for 0.5h;95%
3,4-dimethylbenzaldehyde
5973-71-7

3,4-dimethylbenzaldehyde

S-benzylisothiourea hydrochloride
538-28-3

S-benzylisothiourea hydrochloride

ethyl 2-cyanoacetate
105-56-6

ethyl 2-cyanoacetate

2-(benzylthio)-4-(3,4-dimethylphenyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
1362426-28-5

2-(benzylthio)-4-(3,4-dimethylphenyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile

Conditions
ConditionsYield
With sodium hydroxide In methanol at 70℃; for 0.5h;94%
S-benzylisothiourea hydrochloride
538-28-3

S-benzylisothiourea hydrochloride

ethyl 4-methoxy-2-oxo-4-phenyl-but-3-enoate

ethyl 4-methoxy-2-oxo-4-phenyl-but-3-enoate

ethyl 2-(benzylthio)-6-phenylpyrimidine-4-carboxylate

ethyl 2-(benzylthio)-6-phenylpyrimidine-4-carboxylate

Conditions
ConditionsYield
Stage #1: S-benzylisothiourea hydrochloride With sodium carbonate In water at 20℃; for 0.5h;
Stage #2: ethyl 4-methoxy-2-oxo-4-phenyl-but-3-enoate In ethanol; water for 1h; Reflux;
94%
ethyl 4-methoxy-2-oxo-4-(4-nitrophenyl)-but-3-enoate

ethyl 4-methoxy-2-oxo-4-(4-nitrophenyl)-but-3-enoate

S-benzylisothiourea hydrochloride
538-28-3

S-benzylisothiourea hydrochloride

ethyl 2-(benzylthio)-6-(4-nitrophenyl)pyrimidine-4-carboxylate

ethyl 2-(benzylthio)-6-(4-nitrophenyl)pyrimidine-4-carboxylate

Conditions
ConditionsYield
Stage #1: S-benzylisothiourea hydrochloride With sodium carbonate In water at 20℃; for 0.5h;
Stage #2: ethyl 4-methoxy-2-oxo-4-(4-nitrophenyl)-but-3-enoate In ethanol; water for 1h; Reflux;
94%
S-benzylisothiourea hydrochloride
538-28-3

S-benzylisothiourea hydrochloride

chloroacetic acid ethyl ester
105-39-5

chloroacetic acid ethyl ester

ethyl (benzylthio)acetate
2899-67-4

ethyl (benzylthio)acetate

Conditions
ConditionsYield
With sodium hydroxide; tetrabutylammomium bromide In benzene for 0.666667h; Ambient temperature;93.7%
S-benzylisothiourea hydrochloride
538-28-3

S-benzylisothiourea hydrochloride

acrylic acid methyl ester
292638-85-8

acrylic acid methyl ester

methyl 3-(benzylthio)propanoate
5331-36-2

methyl 3-(benzylthio)propanoate

Conditions
ConditionsYield
With sodium hydroxide In water at 20℃; for 0.25h; Michael addition;93%
morpholine
110-91-8

morpholine

5-(4-methoxybenzylidene)barbituric acid
49546-71-6

5-(4-methoxybenzylidene)barbituric acid

S-benzylisothiourea hydrochloride
538-28-3

S-benzylisothiourea hydrochloride

5-(4-methoxyphenyl)-7-morpholin-4-yl-1H-pyrimido[4,5-d]pyrimidine-2,4-dione

5-(4-methoxyphenyl)-7-morpholin-4-yl-1H-pyrimido[4,5-d]pyrimidine-2,4-dione

Conditions
ConditionsYield
58 Angstroem neutral alumina In tetrahydrofuran; ethanol for 0.0666667h; microwave irradiation;93%
p-methylbenzenesulfenyl chloride
933-00-6

p-methylbenzenesulfenyl chloride

di(4-methyl)phenylthiosulfonate
2943-42-2

di(4-methyl)phenylthiosulfonate

S-benzylisothiourea hydrochloride
538-28-3

S-benzylisothiourea hydrochloride

A

di(p-tolyl) disulfide
103-19-5

di(p-tolyl) disulfide

B

p-toluenesulphonic acid S-benzylisothiouronium salt
35469-22-8

p-toluenesulphonic acid S-benzylisothiouronium salt

Conditions
ConditionsYield
In N,N-dimethyl-formamide at 115℃; 16 h.; 8 h.;A 92.6%
B 84.8%
S-benzylisothiourea hydrochloride
538-28-3

S-benzylisothiourea hydrochloride

3,4-dimethoxy-benzaldehyde
120-14-9

3,4-dimethoxy-benzaldehyde

ethyl 2-cyanoacetate
105-56-6

ethyl 2-cyanoacetate

2-(benzylthio)-4-(3,4-dimethoxyphenyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
1362426-29-6

2-(benzylthio)-4-(3,4-dimethoxyphenyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile

Conditions
ConditionsYield
With sodium hydroxide In methanol at 70℃; for 0.5h;92%
S-benzylisothiourea hydrochloride
538-28-3

S-benzylisothiourea hydrochloride

Benzyl isothiocyanate
622-78-6

Benzyl isothiocyanate

benzyl N-(benzylcarbamothioyl)carbamimidothioate

benzyl N-(benzylcarbamothioyl)carbamimidothioate

Conditions
ConditionsYield
With triethylamine In acetonitrile at 20℃; for 16h;92%
(E)-1-([1,1'-biphenyl]-4-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
36635-79-7

(E)-1-([1,1'-biphenyl]-4-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

S-benzylisothiourea hydrochloride
538-28-3

S-benzylisothiourea hydrochloride

1-([1,1'-biphenyl]-4-yl)-3-(benzylthio)-3-(3,4-dimethoxyphenyl)propan-1-one

1-([1,1'-biphenyl]-4-yl)-3-(benzylthio)-3-(3,4-dimethoxyphenyl)propan-1-one

Conditions
ConditionsYield
Stage #1: S-benzylisothiourea hydrochloride With sodium hydroxide In water Michael Addition;
Stage #2: (E)-1-([1,1'-biphenyl]-4-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one In ethanol; water for 5h; Michael Addition;
92%
4,4'-dichlorophenyl thiosulfonate
1146-44-7

4,4'-dichlorophenyl thiosulfonate

S-benzylisothiourea hydrochloride
538-28-3

S-benzylisothiourea hydrochloride

4-chloro-benzenesulfenyl chloride
933-01-7

4-chloro-benzenesulfenyl chloride

A

4,4'-dichlorodiphenyl disulfide
1142-19-4

4,4'-dichlorodiphenyl disulfide

B

S-benzylisothiuronium p-chlorobenzenesulfonate
29391-11-5

S-benzylisothiuronium p-chlorobenzenesulfonate

Conditions
ConditionsYield
In N,N-dimethyl-formamide at 115℃; 16 h.; 8 h.;A 91.3%
B 83.2%
S-benzylisothiourea hydrochloride
538-28-3

S-benzylisothiourea hydrochloride

methyl iodide
74-88-4

methyl iodide

[(methylthio)methyl]-benzene
766-92-7

[(methylthio)methyl]-benzene

Conditions
ConditionsYield
With sodium hydroxide; tetrabutylammomium bromide In benzene for 0.666667h; Ambient temperature;91%
S-benzylisothiourea hydrochloride
538-28-3

S-benzylisothiourea hydrochloride

4-bromo-benzaldehyde
1122-91-4

4-bromo-benzaldehyde

ethyl 2-cyanoacetate
105-56-6

ethyl 2-cyanoacetate

2-(benzylthio)-4-(4-bromophenyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
1220710-03-1

2-(benzylthio)-4-(4-bromophenyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile

Conditions
ConditionsYield
With sodium hydroxide In methanol at 70℃; for 0.5h;91%
S-benzylisothiourea hydrochloride
538-28-3

S-benzylisothiourea hydrochloride

ethyl 2-cyanoacetate
105-56-6

ethyl 2-cyanoacetate

3,4-dichlorobenzaldehyde
6287-38-3

3,4-dichlorobenzaldehyde

2-(benzylthio)-4-(3,4-dichlorophenyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
1362426-26-3

2-(benzylthio)-4-(3,4-dichlorophenyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile

Conditions
ConditionsYield
With sodium hydroxide In methanol at 70℃; for 0.5h;91%
S-benzylisothiourea hydrochloride
538-28-3

S-benzylisothiourea hydrochloride

chloroethylamine
689-98-5

chloroethylamine

2-benzylsulfanyl-ethylamine
1007-54-1

2-benzylsulfanyl-ethylamine

Conditions
ConditionsYield
With sodium hydroxide; tetrabutylammomium bromide In benzene for 0.666667h; Ambient temperature;90%
morpholine
110-91-8

morpholine

5-benzylidenebarbituric acid
27402-47-7

5-benzylidenebarbituric acid

S-benzylisothiourea hydrochloride
538-28-3

S-benzylisothiourea hydrochloride

7-morpholin-4-yl-5-phenyl-1H-pyrimido[4,5-d]pyrimidine-2,4-dione

7-morpholin-4-yl-5-phenyl-1H-pyrimido[4,5-d]pyrimidine-2,4-dione

Conditions
ConditionsYield
58 Angstroem neutral alumina In tetrahydrofuran; ethanol for 0.05h; microwave irradiation;90%
piperidine
110-89-4

piperidine

5-<(3,4-methylenedioxyphenyl) methylene>-2,4,6 (1H,3H,5H)pyrimidinetrione
4551-03-5

5-<(3,4-methylenedioxyphenyl) methylene>-2,4,6 (1H,3H,5H)pyrimidinetrione

S-benzylisothiourea hydrochloride
538-28-3

S-benzylisothiourea hydrochloride

5-benzo[1,3]dioxol-5-yl-7-piperidin-1-yl-1H-pyrimido[4,5-d]pyrimidine-2,4-dione

5-benzo[1,3]dioxol-5-yl-7-piperidin-1-yl-1H-pyrimido[4,5-d]pyrimidine-2,4-dione

Conditions
ConditionsYield
58 Angstroem neutral alumina In tetrahydrofuran; ethanol for 0.05h; microwave irradiation;90%
pyridine-4-carbaldehyde
872-85-5

pyridine-4-carbaldehyde

S-benzylisothiourea hydrochloride
538-28-3

S-benzylisothiourea hydrochloride

ethyl 2-cyanoacetate
105-56-6

ethyl 2-cyanoacetate

2-(benzylthio)-6-oxo-4-(pyridin-4-yl)-1,6-dihydropyrimidine-5-carbonitrile

2-(benzylthio)-6-oxo-4-(pyridin-4-yl)-1,6-dihydropyrimidine-5-carbonitrile

Conditions
ConditionsYield
With sodium hydroxide In methanol at 70℃; for 0.5h;90%
S-benzylisothiourea hydrochloride
538-28-3

S-benzylisothiourea hydrochloride

4-methyl-benzaldehyde
104-87-0

4-methyl-benzaldehyde

ethyl 2-cyanoacetate
105-56-6

ethyl 2-cyanoacetate

2-(benzylthio)-6-oxo-4-(4-methylphenyl)-1,6-dihydropyrimidine-5-carbonitrile
131890-33-0

2-(benzylthio)-6-oxo-4-(4-methylphenyl)-1,6-dihydropyrimidine-5-carbonitrile

Conditions
ConditionsYield
With sodium hydroxide In methanol at 70℃; for 0.5h;90%
S-benzylisothiourea hydrochloride
538-28-3

S-benzylisothiourea hydrochloride

benzaldehyde
100-52-7

benzaldehyde

ethyl 2-cyanoacetate
105-56-6

ethyl 2-cyanoacetate

1,6-dihydro-6-oxo-4-phenyl-2-[(phenylmethyl)thio]-5-pyrimidinecarbonitrile

1,6-dihydro-6-oxo-4-phenyl-2-[(phenylmethyl)thio]-5-pyrimidinecarbonitrile

Conditions
ConditionsYield
With sodium hydroxide In methanol at 70℃; for 0.5h;90%
S-benzylisothiourea hydrochloride
538-28-3

S-benzylisothiourea hydrochloride

3-Chlorobenzaldehyde
587-04-2

3-Chlorobenzaldehyde

ethyl 2-cyanoacetate
105-56-6

ethyl 2-cyanoacetate

2-(phenethylthio)-4-(3-chlorophenyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile

2-(phenethylthio)-4-(3-chlorophenyl)-6-oxo-1,6-dihydropyrimidine-5-carbonitrile

Conditions
ConditionsYield
With sodium hydroxide In methanol at 70℃; for 0.5h;90%

538-28-3Relevant articles and documents

Synthesis, growth and spectral studies of S-benzyl isothiouronium nitrate by density functional methods

Hemalatha,Kumaresan,Veeravazhuthi,Gunasekaran

, p. 1 - 7 (2013)

S-benzyl isothiouronium nitrate (SBTN), was synthesized and characterized by X-ray diffraction, FTIR, UV-Vis and NMR spectra. The Centro-symmetric single crystal of S-benzyl isothiouronium nitrate (SBTN), which crystallizes in monoclinic crystal system with space group P21/C, exhibits second order non-linear optical (NLO) susceptibility, due to intermolecular charge transfer. S-benzyl isothiouronium ion forms well defined charge transfer (CT) salt with anion nitrate through N-H?O and C-H?O hydrogen bonds. It is to identify the direction of specific N-H?O hydrogen bond between the -NH2 group and O- in the anion and also sacking in the solid state responsible for NLO activity in this crystal. The SHG technique confirms the non-linear optical property of the grown crystals. Density functional theory (DFT) calculation has been carried out to study the nature of hydrogen involved in the SBTN crystal. The bond lengths and bond angles of the structure of SBTN crystal calculated using B3LYP method with 6-311+(2d,2p) basis set. These calculations are compared with experimental values to provide deep insight into its electronic structure and property of grown crystal.

Design, synthesis and biological evaluation of novel N-sulfonylamidine-based derivatives as c-Met inhibitors via Cu-catalyzed three-component reaction

Fang, Sen-Biao,Li, Hui-Jing,Nan, Xiang,Wu, Rui,Wu, Yan-Chao,Zhang, Jing,Zhang, Zhi-Zhou

, (2020/06/04)

In our continuing efforts to develop novel c-Met inhibitors as potential anticancer candidates, a series of new N-sulfonylamidine derivatives were designed, synthesized via Cu-catalyzed multicomponent reaction (MCR) as the key step, and evaluated for their in vitro biological activities against c-Met kinase and four cancer cell lines (A549, HT-29, MKN-45 and MDA-MB-231). Most of the target compounds showed moderate to significant potency at both the enzyme-based and cell-based assay and possessed selectivity for A549 and HT-29 cancer cell lines. The preliminary SAR studies demonstrated that compound 26af (c-Met IC50 = 2.89 nM) was the most promising compound compared with the positive foretinib, which exhibited the remarkable antiproliferative activities, with IC50 values ranging from 0.28 to 0.72 μM. Mechanistic studies of 26af showed the anticancer activity was closely related to the blocking phosphorylation of c-Met, leading to cell cycle arresting at G2/M phase and apoptosis of A549 cells by a concentration-dependent manner. The promising compound 26af was further identified as a relatively selective inhibitor of c-Met kinase, which also possessed an acceptable safety profile and favorable pharmacokinetic properties in BALB/c mouse. The favorable drug-likeness of 26af suggested that N-sulfonylamidines may be used as a promising scaffold for antitumor drug development. Additionally, the docking study and molecular dynamics simulations of 26af revealed a common mode of interaction with the binding site of c-Met. These positive results indicated that compound 26af is a potential anti-cancer candidate for clinical trials, and deserves further development as a selective c-Met inhibitor.

New organic single crystal of (benzylthio)acetic acid: Synthesis, crystal structure, spectroscopic (ATR-FTIR, 1H and 13C NMR) and thermal characterization

Sienkiewicz-Gromiuk, Justyna,Tarasiuk, Bogdan,Mazur, Liliana

, p. 65 - 71 (2016/02/03)

(Benzylthio)acetic acid (Hbta) was synthesized with 78% yield from benzyl chloride and thiourea as substrates. Well-shaped crystals of Hbta were grown by slow solvent evaporation technique from pure methanol. The compound was investigated by single-crystal X-ray and powder diffraction techniques and was also characterized by other analytical methods, like ATR-FTIR, 1H and 13C NMR and TG/DSC. The acid molecule adopts bent conformation in the solid state. The crystal structure of Hbta is stabilized by numerous intermolecular interactions, including O-H···O, C-H···O, C-H···S and C-H···π contacts. Thermal decomposition of the obtained material takes place above 150 °C.

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