4-硝基硫氰酸苄酯

4-硝基硫氰酸苄酯 基本信息
CAS号 13287-49-5 分子式 C8H6N2O2S
分子量 194.21000 精确质量  194.01500
PSA  94.91000 LogP  2.83228

基本信息 展开↓

CAS号:
13287-49-5
3D弹球模型:
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分子式:
C8H6N2O2S
分子量:
194.21000
中文名称:
4-硝基硫氰酸苄酯
英文名称:
(4-nitrophenyl)methyl thiocyanate
中文别名:
4-硝基硫氰酸苄酯;
4-硝基苄基硫氰酸酯
英文别名:
(4-nitrophenyl)methyl thiocyanate;
p-Nitrobenzylthiocyanate;
Thiocyanic acid,4-nitrobenzyl ester;
4-Nitrobenzyl thiocyanate;
EINECS 236-299-1;
4-Nitro-benzylthiocyanat;
p-NO2-PhCH2SCN
精确分子量/精确质量:
194.01500
极性分子表面积/PSA:
94.91000
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。
EINECS:
236-299-1
InChI:
The Key: NUMYTLIHYKESKM-UHFFFAOYSA-N

物化性质展开↓

密度:
1.373g/cm3
熔点:
83-85ºC
沸点:
367.9ºC at 760mmHg
闪点:
176.3ºC
折射率:
1.628
蒸汽压:
1.33E-05mmHg at 25°C

安全信息展开↓

海关代码:
2930909090
危险类别码:
R20/22;R32
安全说明:
S22-S36/37

合成路线查看所有的合成路线

  • 619-73-8

    对硝基苯甲醇

  • +

  • 333-20-0

    硫氰酸钾

  • ~95%

  • 13287-49-5

    4-硝基硫氰酸苄酯

  • 18483-99-3

    2H-Pyran, tetrahydro-2-[(4-nitrophenyl)methoxy]-

  • +

  • 1147550-11-5

    1147550-11-5

  • ~95%

  • 13287-49-5

    4-硝基硫氰酸苄酯

  • 100-11-8

    对硝基溴化苄

  • ~94%

  • 13287-49-5

    4-硝基硫氰酸苄酯

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
XL1615000
CHEMICAL NAME :
Thiocyanic acid, (p-nitrobenzyl) ester
CAS REGISTRY NUMBER :
13287-49-5
LAST UPDATED :
198706
DATA ITEMS CITED :
3
MOLECULAR FORMULA :
C8-H6-N2-O2-S
MOLECULAR WEIGHT :
194.22
WISWESSER LINE NOTATION :
WNR D1SCN

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
20 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 16,870,1966
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
19 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 :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
18 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#04706

MSDS 展开↓

Name: 4-Nitro-Benzylthiocyanate 99% Material Safety Data Sheet
Synonym: None Known
CAS: 13287-49-5
Section 1 - Chemical Product   MSDS Name:4-Nitro-Benzylthiocyanate 99% Material Safety Data Sheet
Synonym:None Known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
13287-49-5 4-Nitro-Benzylthiocyanate 99 236-299-1
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation. May cause conjunctivitis, ulceration and turbidity of the cornea.
Skin:
May cause skin irritation. May cause skin sensitization, an allergic reaction, which becomes evident upon re-exposure to this material.
Ingestion:
May cause irritation of the digestive tract. May cause liver and kidney damage. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Exposure produces central nervous system depression. In rare instances, exposure may cause sensitization, resulting in inflammation of the mucous membranes and in eczematous eruptions.
Chronic:
May cause liver and kidney damage. Effects may be delayed. May cause lung damage. Repeated or prolonged exposure may cause allergic reactions in sensitive individuals. Inhalation of product may aggravate existing chronic repiratory problems such as asthma, emphysema or bronchitis.

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. Do NOT allow victim to rub eyes or keep eyes closed.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or 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. Do NOT use mouth-to-mouth resuscitation.
Notes to Physician:
For ingestion, the stomach sould be intubated, aspirated, and lavaged with a slurry of activated charcoal--protect the airway from aspiration of gastric contents.

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. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use agent most appropriate to extinguish fire.

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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Discard contaminated shoes.
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 adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 13287-49-5: Personal Protective Equipment Eyes: Wear chemical splash goggles. Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to minimize contact with skin.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Solid
Color: light yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 84.00 - 86.00 deg C
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: C8H6N2O2S
Molecular Weight: 194.21

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Hydrogen cyanide, nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, hydrocarbons.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 13287-49-5: XL1615000 LD50/LC50:
Not available.
Carcinogenicity:
4-Nitro-Benzylthiocyanate - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

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: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 13287-49-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 13287-49-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 13287-49-5 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: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:94.9

7.重原子数量:13

8.表面电荷:0

9.复杂度:222

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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