3,4-(亚甲二氧基)苯甲基硫代异氰酸酯

  • 基本信息
  • 物化性质
  • 安全信息
  • 毒理性
  • MSDS
  • 海关数据
  • 结构与计算化学
  • 上游产品

3,4-(亚甲二氧基)苯甲基硫代异氰酸酯 基本信息

中文名称:
3,4-(亚甲二氧基)苯甲基硫代异氰酸酯 
中文别名:
3,4-(亚甲二氧基)苯甲基硫代异氰酸酯;
1,3-苯并二氧醇-5-基甲基异硫氰酸酯;
3,4-(亚甲基二氧基)异硫氰酸苄 
英文名称:
1,3-Benzodioxole,5-(isothiocyanatomethyl)-
英文别名:
3,4-(Methylenedioxy)Benzyl Isothiocyanate;
5-(isothiocyanatomethyl)-1,3-benzodioxole 
CAS No.:
4430-47-1
分 子 式:

C9H7NO2S

分 子 量:
193.23
精确分子量:
193.02000
PSA:
62.91000
MDL:
MFCD00041217
EINECS:
000-000-0
BRN:
1428941
InChI:
The Key: PUJWRDBPAFJUJW-UHFFFAOYSA-N
危险品标志:

Xn:Harmful
 

风险术语:

R20/21/22; R36/37/38;

安全术语:

S26; S36/37/39;

分子结构式:
SDS:
查看

3,4-(亚甲二氧基)苯甲基硫代异氰酸酯 物化性质

密度:
1.32
沸点:
139-140ºC (1 torr)
闪点:
147.6ºC
折射率:
1.615
存储条件/存储方法:

 避光,通风干燥处,密封保存

稳定性相关:

常温常压下稳定

其它信息:

1.       性状:黄色液体

2.       密度:1.320

3.       相对蒸汽密度(g/mL,空气=1):不确定

4.       熔点(ºC):不确定

5.       沸点(ºC,常压):不确定

6.       沸点(ºC,1mmHg):139-140

7.       折射率:不确定

8.       闪点(ºC):不确定

9.       比旋光度(º):不确定

10.    自燃点或引燃温度(ºC):不确定

11.    蒸气压(kPa,25ºC):不确定

12.    饱和蒸气压(kPa,60ºC):不确定

13.    燃烧热(KJ/mol):不确定

14.    临界温度(ºC):不确定

15.    临界压力(KPa):不确定

16.    油水(辛醇/水)分配系数的对数值:不确定

17.    爆炸上限(%,V/V):不确定

18.    爆炸下限(%,V/V):不确定

19.    溶解性:不确定

3,4-(亚甲二氧基)苯甲基硫代异氰酸酯 安全信息

包装等级:
II
风险类别:
6.1
海关代码:
2932999099
危险类别码:
R20/21/22;R36/37/38
安全说明:
S26-S36/37/39
安全标志:
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
:
危险标志:
Xn:Harmful;

3,4-(亚甲二氧基)苯甲基硫代异氰酸酯 毒理性

毒理学数据:

主要的刺激性影响

在皮肤上面:在皮肤和粘膜上造成腐蚀性影响

   在眼睛上面:强烈腐蚀性影响

   过敏作用:没有已知的敏化影响

生态数据:

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

3,4-(亚甲二氧基)苯甲基硫代异氰酸酯 MSDS

Name: 1 3-Benzodioxol-5-ylmethyl isothiocyanate 95%+ Material Safety Data Sheet
Synonym:
CAS: 4430-47-1
Section 1 - Chemical Product   MSDS Name:1 3-Benzodioxol-5-ylmethyl isothiocyanate 95%+ Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
4430-47-1 1,3-Benzodioxol-5-ylmethyl isothiocyan unlisted
Hazard Symbols: XN
Risk Phrases: 20/21/22 36/37/38

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Irritating to eyes, respiratory system and skin.Moisture sensitive.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. Causes respiratory tract irritation.
Chronic:
Not available.

Section 4 - FIRST AID MEASURES
  Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

Section 5 - FIRE FIGHTING MEASURES
  General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container.

Section 7 - HANDLING and STORAGE
  Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Keep refrigerated. (Store below 4C/39F.) Store in a tightly closed container. Store in a dry area.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 4430-47-1: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Liquid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 139 - 140 deg C @1mmHg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: 1.32
Molecular Formula: C9H7NO2S
Molecular Weight: 193.22

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, moisture.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Not available.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 4430-47-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1,3-Benzodioxol-5-ylmethyl isothiocyanate, 95%+ - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION
 

Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION
 
IATA
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2810
Packing Group: III
IMO
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2810
Packing Group: III
RID/ADR
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2810
Packing group: III

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 4430-47-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 4430-47-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 4430-47-1 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

3,4-(亚甲二氧基)苯甲基硫代异氰酸酯 海关数据

中国海关编码:2932999099

概述:
2932999099. 其他仅含氧杂原子的杂环化合物. 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:20.0%
申报要素:
品名, 成分含量, 用途
摘要/Summary:
2932999099. other heterocyclic compounds with oxygen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

3,4-(亚甲二氧基)苯甲基硫代异氰酸酯 分子结构与计算化学数据

分子结构数据

1、   摩尔折射率:52.08

2、   摩尔体积(m3/mol):146.7

3、   等张比容(90.2K):379.1

4、   表面张力(dyne/cm):44.5

5、   极化率10-24cm3):20.64

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:2

5.互变异构体数量:无

6.拓扑分子极性表面积62.9

7.重原子数量:13

8.表面电荷:0

9.复杂度:228

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

3,4-(亚甲二氧基)苯甲基硫代异氰酸酯 上游产品

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