1,3-苯并二唑-5-基异硫氰酸酯

1,3-苯并二唑-5-基异硫氰酸酯 基本信息
CAS号 113504-93-1 分子式 C8H5NO2S
分子量 179.19600 精确质量  179.00400
PSA  62.91000 LogP  2.14960

基本信息 展开↓

CAS号:
113504-93-1
3D弹球模型:
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分子式:
C8H5NO2S
分子量:
179.19600
中文名称:
1,3-苯并二唑-5-基异硫氰酸酯
英文名称:
3,4-Methylenedioxyphenyl isothiocyanate
中文别名:
1,3-苯并二唑-5-基异硫氰酸酯;
5-异硫代氰酰基-1,3-苯并二氧代
英文别名:
3,4-Methylenedioxyphenyl isothiocyanate;
5-isothiocyanato-1,3-benzodioxole
精确分子量/精确质量:
179.00400
极性分子表面积/PSA:
62.91000
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。
InChI:
The Key: UVVSPZKAEJHDCY-UHFFFAOYSA-N

物化性质展开↓

密度:
1.37 g/cm3
熔点:
57ºC
沸点:
311.2ºC at 760 mmHg
闪点:
142ºC
折射率:
1.646
蒸汽压:
0.00104mmHg at 25°C

安全信息展开↓

海关代码:
2932999099
危险类别码:
R20/21/22
安全说明:
26-36/37/39
危险标志:
T: Toxic;Xi: Irritant;

合成路线查看所有的合成路线

  • 463-71-8

    硫光气

  • +

  • 2620-45-3

    1,3-benzodioxol-5-amine,hydrochloride

  • 113504-93-1

    1,3-苯并二唑-5-基异硫氰酸酯

MSDS 展开↓

Name: 1 3-Benzodioxol-5-yl isothiocyanate 97% Material Safety Data Sheet
Synonym: 3,4-Methylenedioxyphenyl isothiocynaat
CAS: 113504-93-1
Section 1 - Chemical Product   MSDS Name:1 3-Benzodioxol-5-yl isothiocyanate 97% Material Safety Data Sheet
Synonym:3,4-Methylenedioxyphenyl isothiocynaat

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
113504-93-1 1,3-Benzodioxol-5-yl isothiocyanate 97% 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 foam, dry chemical, or carbon dioxide.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

Section 7 - HANDLING and STORAGE
  Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Store under an inert atmosphere.

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# 113504-93-1: 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: Solid
Color: tan
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
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:
Molecular Formula: C8H5NO2S
Molecular Weight: 179

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials, exposure to moist air or water.
Incompatibilities with Other Materials:
Amines, strong oxidizing agents, alcohols.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, oxides of sulfur, carbon dioxide, acrid smoke and fumes.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 113504-93-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1,3-Benzodioxol-5-yl isothiocyanate - 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 SOLID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
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# 113504-93-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 113504-93-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 113504-93-1 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

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%

分子结构与计算化学数据展开↓

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:1

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:12

8.表面电荷:0

9.复杂度:215

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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