化学品概述
燃烧产生有毒硫氧化物和氮氧化物气体
基本信息
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中文名称:
2-苯基乙基异硫代氰酸酯
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中文别名:
2-苯乙基异硫氰酸酯;异硫氰酸-2-苯乙酯;2-苯基乙基 硫代异氰酸酯;2-苯基乙基硫代异氰酸酯,98%;苯乙基异硫氰酸酯;异硫氰酸苯乙酯, 97.0%(GC);(2-异硫氰酸基乙基)苯;2-苯乙基异硫氰酸盐
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英文名称:
Phenylethyl isothiocyanate
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英文别名:
2-Phenylethyl isothiocyanate, Phenethyl isothiocyanate;β-Phenylethyl isothiocyanate, Phenethyl isothiocyanate;Isothiocyanic acid phenethyl;Phenylethyl isothiocyanate,96%;PHENETHYL GLUCOSINOLATE POTASSIUM SALT(GLUCONASTURTIIN)(RG);Isothiocyanic Acid 2-Phenylethyl EsterPhenethyl Isothiocyanate;PHENYLETHYL ISOTHIOCYANATE(P)(REQUEST QUOTE);Phenethyl isothiocyanate 99%
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分子式:
C9H9NS
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分子量:
163.23946 [g/mol]
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CAS:
2257-09-2
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EINECS编号:
218-855-5
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MDL编号:
MFCD00004821
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精确质量:
163.04557
- InChI:
- InChI Key:
-
MOL文件:
/Mol/2257-09-2.mol
- PSA:
- LogP:
-
FEMA编码:
4014 | PHENETHYL ISOTHIOCYANATE
- COE编码:
理化性质
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外观性质:
Liquid;Clear colorless to yellow
- 熔点:
-
沸点:
75 °C0.25 mm Hg
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密度:
1.094 g/mL at 25 °C(lit.)
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折射率:
n20/D 1.5888(lit.)
- 比旋光度:
-
闪点:
>230 °F
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溶解性:
>230 °F
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酸度系数(pKa):
insoluble
- 相对极性:
- PH值:
- 爆炸极限值(explosive limit):
-
敏感性:
Moisture Sensitive
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储存条件:
Refrigerator, Under Inert Atmosphere
- 检测方法:
- 蒸气压:
-
Merck:
14,7226
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BRN:
2084162
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NIST化学物质信息:
http://webbook.nist.gov/cgi/cbook.cgi?ID=2257-09-2&Units=SI
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EPA化学物质信息:
http://iaspub.epa.gov/sor_internet/registry/substreg/searchandretrieve/advancedsearch/search.do?search=?search=&searchCriteria(advancedCriteria)=casNumber=2257-09-2
安全信息
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危化品标志:
Xn
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危化代码:
20/21/22-36/37/38-42-42/43
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安全代码:
23-26-36-36/37
- 海关编码/HS编码:
-
危化品运输编码:
UN 2206 6.1/PG 3
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WGK Germany:
3
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RTECS:
NX9115000
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TSCA:
Yes
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危化等级:
8
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包装类别:
III
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毒理资料:
中毒
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灭火剂:
干粉、泡沫、砂土
应用领域
制备方法/合成路线
参考资料
- Chemopreventive agent found in cruciferous vegetables; produced by hydrolysis of gluconasturtiin. Prepn: J. v. Braun, H. Deutsch, Ber. 45, 2188 (1912); E. Schmidt et al., Ann. 612, 11 (1958); and isoln from turnips: E. P. Lichtenstein et al., J. Agric. Food Chem. 10, 30 (1962). Isoln from cabbage and watercress seeds: N. Kaoulla et al., Phytochemistry 19, 1053 (1980). LC/MS determn in plasma and urine: Y. Ji, M. E. Morris, Anal. Biochem. 323, 39 (2003). Chemopreventive studies in animal models: G. D. Stoner, Curr. Top. Plant Physiol. 15, 78 (1995); A. Nishikawa et al., Curr. Cancer Drug Targets 4, 373 (2004). Mechanistic studies of anticancer activity and induction of apoptosis: Y.-R. Chen et al., J. Biol. Chem. 277, 39334 (2002); R. Hu et al., Carcinogenesis 24, 1361 (2003); D. Xiao et al., Clin. Cancer Res. 11, 2670 (2005).
- MSDS
图谱
计算化学数据
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疏水参数计算参考值(XlogP):
3.5
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氢键供体数量 :
0
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氢键受体数量:
2
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可旋转化学键数量:
3
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拓扑分子机型表面积(TPSA) :
44.4
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重原子数量:
11
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形式电荷:
0
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复杂度:
144
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同位素原子数量:
0
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确定原子立构中心数量:
0
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不确定原子立构中心数量:
0
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确定化学键立构中心数量:
0
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不确定化学键立构中心数量:
0
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共价键单元数量:
1