252492
异硫氰酸苯甲酯
98%
别名:
异硫代氰氧基甲基苯, 苄芥子油
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线性分子式:
C6H5CH2NCS
化学文摘社编号:
分子量:
149.21
UNSPSC Code:
12352100
NACRES:
NA.22
PubChem Substance ID:
EC Number:
210-753-9
Beilstein/REAXYS Number:
386135
MDL number:
产品名称
异硫氰酸苯甲酯, 98%
InChI key
MDKCFLQDBWCQCV-UHFFFAOYSA-N
InChI
1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
SMILES string
S=C=NCc1ccccc1
assay
98%
form
liquid
refractive index
n20/D 1.601 (lit.)
bp
242-243 °C (lit.)
density
1.125 g/mL at 25 °C (lit.)
functional group
amine
isothiocyanate
phenyl
storage temp.
2-8°C
Quality Level
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Application
异硫氰酸苄酯可用作合成以下物质的反应物：
- 与各种胺反应合成的N
- -苄基硫脲。
- 以长链醇处理合成的N-苄基-O-烷基氨基甲酸酯
- 通过与甲酰肼反应形成酰氨基硫脲中间体合成的3-巯基-1,2,4-三唑结构单元。
- S -（ N -苄基硫代氨基甲酰）-L-谷胱甘肽和 S -（ N -苄基硫代氨基甲酰）-L-半胱氨酸 。
异硫氰酸苄酯用于制备 S -（ N -苄基硫代氨基甲酰）-L-谷胱甘肽和 S -（ N -苄基硫代氨基甲酰）-L-半胱氨酸 。
General description
异硫氰酸苄酯是十字花科蔬菜中的一种天然成分 。它具有抗菌属性，在人体内的代谢已有研究 。它在动物模型中抑制化学诱导的癌症 。
signalword
Danger
Hazard Classifications
Acute Tox. 4 Oral - Eye Irrit. 2 - Resp. Sens. 1 - Skin Irrit. 2 - Skin Sens. 1 - STOT SE 3
target_organs
Respiratory system
存储类别
10 - Combustible liquids
wgk
WGK 3
flash_point_f
222.8 °F
flash_point_c
106 °C
ppe
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
G Brüsewitz et al.
The Biochemical journal, 162(1), 99-107 (1977-01-15)
1. The corresponding cysteine conjugate was formed when the GSH (reduced glutathione) or cysteinylglycine conjugates of benzyl isothiocyanate were incubated with rat liver or kidney homogenates. When the cysteine conjugate of benzyl isothiocyanate was similarly incubated in the presence of
Synthesis of 5-substituted 3-mercapto-1, 2, 4-triazoles via Suzuki-Miyaura reaction
Katkevica S, et al.
Tetrahedron Letters, 54(34), 4524-4525 (2013)
Shahnaz Perveen et al.
Natural product research, 24(1), 18-23 (2009-12-17)
The reaction of isocyanates and isothiocyanates with long-chain alcohols, e.g. n-hexanol, n-heptanol and n-octanol, exclusively gave N-aryl-O-alkyl carbamates, while N-aryl-O-alkyl carbamates were formed along with symmetrical 1,3-disubstituted ureas and thioureas when the same reactions were carried out with small-chain alcohols
W H Mennicke et al.
Xenobiotica; the fate of foreign compounds in biological systems, 18(4), 441-447 (1988-04-01)
1. Both after ingestion of benzyl isothiocyanate (BITC), a compound with antibacterial properties, and after consumption of garden cress known to contain BITC, the metabolite N-acetyl-S-(N-benzylthiocarbamoyl)-L-cysteine was identified in the urine of volunteers by comparative chromatography. 2. The chemical structure
A Simple and Green Procedure for the Synthesis of N-Benzylthioureas
C de Sequeira Aguiar L, et al.
Letters in Organic Chemistry, 8(8), 540-544 (2011)
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