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3694-46-0

3694-46-0结构式
3694-46-0结构式

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中文名 4-甲基异硫氰酸酯
英文名 4-methylbenzyl isothiocyanate
中文别名 4-甲基硫代异氰酸酯
英文别名 1-(isothiocyanatomethyl)-4-methylbenzene
MFCD00041118
密度 1.08
沸点 97 °C
分子式 C9H9NS
分子量 163.23900
闪点 97°C/1mm
精确质量 163.04600
PSA 44.45000
LogP 2.59780
折射率 1.5890
储存条件

常温,避光,通风干燥处,密封保存

稳定性

常温常压下稳定

计算化学

1.疏水参数计算参考值(XlogP):无

2.氢键供体数量:0

3.氢键受体数量:2

4.可旋转化学键数量:2

5.互变异构体数量:无

6.拓扑分子极性表面积44.4

7.重原子数量:11

8.表面电荷:0

9.复杂度:153

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:0

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

毒理学数据:

急性数据:小鼠注射LD50:100 mg/kg;

生态学数据:

通常对水是不危害的,若无政府许可,勿将材料排入周围环境

CHEMICAL IDENTIFICATION

RTECS NUMBER :
NX8860000
CHEMICAL NAME :
Isothiocyanic acid, p-methylbenzyl ester
CAS REGISTRY NUMBER :
3694-46-0
BEILSTEIN REFERENCE NO. :
2082478
LAST UPDATED :
199712
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C9-H9-N-S
MOLECULAR WEIGHT :
163.25
WISWESSER LINE NOTATION :
SCN1R D1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
100 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#02695

风险声明 (欧洲) R20/21/22;R36/37/38
安全声明 (欧洲) S26-S36/37/39
危险品运输编码 2810
RTECS号 NX8860000
包装等级 III
海关编码 2930909090

~96%

3694-46-0结构式

3694-46-0

文献:Cao, Sheng-Li; Xu, Hong; Wang, Yao; Liao, Ji; Zhang, Jing-Jing; Li, Zhong-Feng; Guo, Yan-Wen; Li, Xiao-Rong; Cui, Xue-Mei; Xu, Xingzhi Medicinal Chemistry, 2012 , vol. 8, # 2 p. 163 - 173

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3694-46-0结构式

3694-46-0

文献:Kitamura, Tsugio; Kobayashi, Shinjiro; Taniguchi, Hiroshi Journal of Organic Chemistry, 1990 , vol. 55, # 6 p. 1801 - 1805

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3694-46-0结构式

3694-46-0

文献:Wilson, Kenneth J.; Illig, Carl R.; Subasinghe, Nalin; Hoffman, James B.; Jonathan Rudolph; Soll, Richard; Molloy, Christopher J.; Bone, Roger; Green, David; Randall, Troy; Zhang, Marie; Lewandowski, Frank A.; Zhou, Zhao; Sharp, Celia; Maguire, Diane; Grasberger, Bruce; DesJarlais, Renee L.; Spurlino, John Bioorganic and Medicinal Chemistry Letters, 2001 , vol. 11, # 7 p. 915 - 918

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3694-46-0结构式

3694-46-0

文献:Trivedi; Trivedi Journal of the Indian Chemical Society, 1958 , vol. 35, p. 657,658

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3694-46-0结构式

3694-46-0

文献:Molina, Pedro; Alajarin, Mateo; Lopez-Leonardo, Carmen; Cano, Felix Hernandez; Llamas-Saiz, Antonio L.; et al. Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1992 , # 2 p. 199 - 210

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3694-46-0结构式

3694-46-0

文献:Parks,T.E.; Spurlock,L.A. Journal of Organic Chemistry, 1973 , vol. 38, # 22 p. 3922 - 3924

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3694-46-0结构式

3694-46-0

文献:Molina, Pedro; Alajarin, Mateo; Lopez-Leonardo, Carmen; Cano, Felix Hernandez; Llamas-Saiz, Antonio L.; et al. Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1992 , # 2 p. 199 - 210
海关编码 2930909090
中文概述 2930909090. 其他有机硫化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:30.0%
申报要素 品名, 成分含量, 用途
Summary 2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%