2-甲氧基-5-甲基苯基异硫代氰酸酯

2-甲氧基-5-甲基苯基异硫代氰酸酯 基本信息
CAS号 190774-56-2 分子式 C9H9NOS
分子量 179.23900 精确质量  179.04000
PSA  53.68000 LogP  2.73790

基本信息 展开↓

CAS号:
190774-56-2
分子式:
C9H9NOS
分子量:
179.23900
中文名称:
2-甲氧基-5-甲基苯基异硫代氰酸酯
英文名称:
2-isothiocyanato-1-methoxy-4-methylbenzene
中文别名:
2-甲氧基-5-甲基苯基异硫代氰酸酯;
异硫氰酸2-甲氧基-5-甲基苯酯
英文别名:
2-isothiocyanato-1-methoxy-4-methylbenzene;
2-Methoxy-5-methylphenyl isothiocyanate
精确分子量/精确质量:
179.04000
极性分子表面积/PSA:
53.68000
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。
贝尔斯坦号/MDL:
MFCD00041083
PubChem:
24871070
BRN:
6919550
InChI:
InChI=1/C9H9NOS/c1-7-3-4-9(11-2)8(5-7)10-6-12/h3-5H,1-2H3

物化性质展开↓

外观与性状:
透明淡黄色液体
密度:
1.146 g/mL at 25 °C(lit.)
熔点:
288ºC(lit.)
沸点:
288 °C(lit.)
闪点:
>230 °F
折射率:
n20/D 1.632(lit.)
蒸汽压:
0.00125mmHg at 25°C
存储条件/存储方法:

保存方法:密闭,阴凉,通风干燥处

稳定性相关:

避氧化物、水分、酒精、胺

其它信息:

1.      性状:黄色液体

2.      密度(g/mL,20 ºC):1.146

3.      相对蒸汽密度(g/mL,空气=1)未确定

4.      熔点(ºC):未确定

5.      沸点(ºC,常压):288

6.      沸点(ºC20mmHg):未确定

7.      折射率:n20/D 1.632

8.      闪点(ºF):>230

9.      比旋光度(º):未确定

10.   自燃点或引燃温度(ºC):>110

11.   蒸气压(kPa,25ºC):未确定

12.   饱和蒸气压(kPa,60ºC):未确定

13.   燃烧热(KJ/mol):未确定

14.   临界温度(ºC):未确定

15.   临界压力(KPa):未确定

16.   油水(辛醇/水)分配系数的对数值:未确定

17.   爆炸上限(%,V/V):未确定

18.   爆炸下限(%,V/V):未确定

19.   溶解性:可水解的

安全信息展开↓

包装等级:
II
风险类别:
6.1
海关代码:
2930909090
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R34
安全说明:
S26-S27-S36/37/39-S45
危险标志:
C

毒理性展开↓

生态数据:

1、其它有害作用:通常对水是稍微危害的,若无政府许可,勿将材料排入周围环境。

MSDS 展开↓

Name: 2-Methoxy-5-methylphenylisothiocyanate Material Safety Data Sheet
Synonym: None
CAS: 190774-56-2
Section 1 - Chemical Product   MSDS Name:2-Methoxy-5-methylphenylisothiocyanate Material Safety Data Sheet
Synonym:None

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
190774-56-2 2-Methoxy-5-methylphenylisothiocyanate 97 unlisted
Hazard Symbols: XI
Risk Phrases: 36/37

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes and respiratory system.
Potential Health Effects
Eye:
Lachrymator (substance which increases the flow of tears).
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
Chronic exposure may cause effects similar to those of acute exposure.

Section 4 - FIRST AID MEASURES
  Eyes: In case of contact, immediately flush eyes with plenty of water for at least 15 minutes. Get medical aid immediately.
Skin:
In case of contact, immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Get medical aid immediately. Wash clothing before reuse.
Ingestion:
If swallowed, do NOT induce vomiting. Get medical aid immediately.
If victim is fully conscious, give a cupful of water. Never give anything by mouth to an unconscious person.
Inhalation:
If inhaled, remove to fresh air. 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or appropriate 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. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Do not get in eyes, on skin, or on clothing. Do not breathe vapor.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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 process enclosure, local exhaust ventilation, or other engineering controls to control airborne levels.
Exposure Limits CAS# 190774-56-2: Personal Protective Equipment Eyes: Wear chemical splash goggles.
Skin:
Wear appropriate 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: clear yellow
Odor: mustard-like
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 288 deg C @ 760 mm Hg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: > 110 deg C (> 230.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: Insoluble.
Specific Gravity/Density: 1.14
Molecular Formula: C9H9NOS
Molecular Weight: 179.20

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Excess heat.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong acids.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Will not occur.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 190774-56-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Methoxy-5-methylphenylisothiocyanate - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37 Irritating to eyes and respiratory system.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 39 Wear eye/face protection.
WGK (Water Danger/Protection)
CAS# 190774-56-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 190774-56-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 190774-56-2 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: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↓

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:3

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53.7

7.重原子数量:12

8.表面电荷:0

9.复杂度:189

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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