丁氧硫氰醚

丁氧硫氰醚 基本信息
CAS号 112-56-1 分子式 C9H17NO2S
分子量 203.30200 精确质量 　203.09800
PSA 　67.55000 LogP 　2.03398
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目录
基本信息 物化性质 安全信息 化学图谱 毒性 海关数据 结构与计算数据

基本信息 展开↓

CAS号：
112-56-1
3D弹球模型：
立即前往扯扯看
分子式：
C9H17NO2S
分子量：
203.30200
中文名称：
丁氧硫氰醚
英文名称：
2-(2-butoxyethoxy)ethyl thiocyanate
中文别名：
丁氧硫氰醚;
LETHANE 384;
2-(2-丁氧基乙氧基)-硫氰酸乙酯
英文别名：
2-(2-butoxyethoxy)ethyl thiocyanate;
ENT 6;
Lethane 384;
Lethane;
2-Butyloxy-2'-thiocyanato-diaethylaether;
2-butoxy-2'-thiocyanodiethyl ether;
Butyl carbitol rhodanate;
LETHANE 384;
2-(2-BUTOXYETHOXY)-ETHYL THIOCYANATE;
Caswell No. 084;
Butyl carbitol thiocyanate;
Butoxyrhodanodiethyl ether
精确分子量/精确质量：
203.09800
极性分子表面积/PSA：
67.55000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
EINECS：
203-985-7
InChI：
The Key: JVGPVVUTUMQJKL-UHFFFAOYSA-N

物化性质展开↓

密度：
1.031g/cm3
沸点：
296.9ºC at 760 mmHg
闪点：
133.3ºC
折射率：
1.471
蒸汽压：
0.0014mmHg at 25°C
存储条件/存储方法：
库房通风低温干燥,与食品原料分开储运

安全信息展开↓

包装等级：
III
风险类别：
6.1(b)
海关代码：
2930909090
危险类别码：
10-24/25
安全标志：
S13:远离食品、饮料和动物饲料。
S45:出现意外或者感到不适，立刻到医生那里寻求帮助（最好带去产品容器标签）。
:

化学图谱

  1. 丁氧硫氰丹质谱(MS)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
XK8400000
CHEMICAL NAME :
Thiocyanic acid, 2-(2-butoxyethoxy)ethyl ester
CAS REGISTRY NUMBER :
112-56-1
BEILSTEIN REFERENCE NO. :
1812307
LAST UPDATED :
199712
DATA ITEMS CITED :
22
MOLECULAR FORMULA :
C9-H17-N-O2-S
MOLECULAR WEIGHT :
203.33
WISWESSER LINE NOTATION :
NCS2O2O4

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
90 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FMCHA2 Farm Chemicals Handbook. (Meister Pub., 37841 Euclid Ave., Willoughy, OH 44094) Volume(issue)/page/year: -,C182,1991
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
250 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
WRPCA2 World Review of Pest Control. (London, UK) V.1-10, 1962-71. Discontinued. Volume(issue)/page/year: 9,119,1970
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
90 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - respiratory stimulation
REFERENCE :
INMEAF Industrial Medicine. (Chicago, IL) V.1-18, 1932-49. For publisher information, see IOHSA5. Volume(issue)/page/year: 11,-,1942
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
550 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - respiratory stimulation
REFERENCE :
INMEAF Industrial Medicine. (Chicago, IL) V.1-18, 1932-49. For publisher information, see IOHSA5. Volume(issue)/page/year: 11,-,1942
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
41 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
PCBPBS Pesticide Biochemistry and Physiology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1971- Volume(issue)/page/year: 2,95,1972
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
203 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - cyanosis
REFERENCE :
JIHTAB Journal of Industrial Hygiene and Toxicology. (Cambridge, MA) V.18-31, 1936-49. For publisher information, see AEHLAU. Volume(issue)/page/year: 18,310,1936
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
56 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#02402
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
30 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
PCOC** Pesticide Chemicals Official Compendium, Association of the American Pesticide Control Officials, Inc., 1966. (Topeka, KS) Volume(issue)/page/year: -,657,1966
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
200 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Lungs, Thorax, or Respiration - respiratory stimulation Gastrointestinal - nausea or vomiting
REFERENCE :
INMEAF Industrial Medicine. (Chicago, IL) V.1-18, 1932-49. For publisher information, see IOHSA5. Volume(issue)/page/year: 11,-,1942
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - cat
DOSE/DURATION :
102 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold Gastrointestinal - changes in structure or function of salivary glands
REFERENCE :
JIHTAB Journal of Industrial Hygiene and Toxicology. (Cambridge, MA) V.18-31, 1936-49. For publisher information, see AEHLAU. Volume(issue)/page/year: 18,310,1936
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
35 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 82,377,1944
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
34 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FMCHA2 Farm Chemicals Handbook. (Meister Pub., 37841 Euclid Ave., Willoughy, OH 44094) Volume(issue)/page/year: -,C182,1991
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
80 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - respiratory stimulation
REFERENCE :
INMEAF Industrial Medicine. (Chicago, IL) V.1-18, 1932-49. For publisher information, see IOHSA5. Volume(issue)/page/year: 11,-,1942
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
100 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - respiratory stimulation
REFERENCE :
INMEAF Industrial Medicine. (Chicago, IL) V.1-18, 1932-49. For publisher information, see IOHSA5. Volume(issue)/page/year: 11,-,1942
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
250 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
PCOC** Pesticide Chemicals Official Compendium, Association of the American Pesticide Control Officials, Inc., 1966. (Topeka, KS) Volume(issue)/page/year: -,657,1966
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
84 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - respiratory stimulation
REFERENCE :
INMEAF Industrial Medicine. (Chicago, IL) V.1-18, 1932-49. For publisher information, see IOHSA5. Volume(issue)/page/year: 11,-,1942
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
450 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - respiratory stimulation
REFERENCE :
INMEAF Industrial Medicine. (Chicago, IL) V.1-18, 1932-49. For publisher information, see IOHSA5. Volume(issue)/page/year: 11,-,1942
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Unreported
SPECIES OBSERVED :
Mammal - species unspecified
DOSE/DURATION :
550 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
30ZDA9 "Chemistry of Pesticides," Melnikov, N.N., New York, Springer-Verlag New York, Inc., 1971 Volume(issue)/page/year: -,256,1971 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1829 mg/kg/2W-I
TOXIC EFFECTS :
Lungs, Thorax, or Respiration - other changes Gastrointestinal - other changes Kidney, Ureter, Bladder - changes in tubules (including acute renal failure, acute tubular necrosis)
REFERENCE :
JIHTAB Journal of Industrial Hygiene and Toxicology. (Cambridge, MA) V.18-31, 1936-49. For publisher information, see AEHLAU. Volume(issue)/page/year: 18,310,1936
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
800 uL/kg/8D-I
TOXIC EFFECTS :
Related to Chronic Data - death
REFERENCE :
JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 82,377,1944 *** U.S. STANDARDS AND REGULATIONS *** EPA FIFRA 1988 PESTICIDE SUBJECT TO REGISTRATION OR RE-REGISTRATION FEREAC Federal Register. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) V.1- 1936- Volume(issue)/page/year: 54,7740,1989 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - A1590 No. of Facilities: 33 (estimated) No. of Industries: 1 No. of Occupations: 1 No. of Employees: 297 (estimated)

海关数据查看详细

中国海关编码：2930909090

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
摘要/Summary：
2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

分子结构与计算化学数据展开↓

分子结构数据

五、分子性质数据：

1、   摩尔折射率：55.14

2、   摩尔体积（m3/mol）：197.1

3、   等张比容（90.2K）：488.5

4、   表面张力（dyne/cm）：37.6

5、   极化率（10-24cm3）：21.86

计算化学数据

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:4

4.可旋转化学键数量:9

5.互变异构体数量:无

6.拓扑分子极性表面积67.6

7.重原子数量:13

8.表面电荷:0

9.复杂度:144

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

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