4-乙酰基苯磺酰氯

4-乙酰基苯磺酰氯 基本信息
CAS号 1788-10-9 分子式 C8H7ClO3S
分子量 218.65700 精确质量 　217.98000
PSA 　59.59000 LogP 　2.89750
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目录
基本信息 物化性质 安全信息 合成路线 毒性 MSDS 结构与计算数据 上下游

基本信息 展开↓

CAS号：
1788-10-9
3D弹球模型：
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分子式：
C8H7ClO3S
分子量：
218.65700
中文名称：
4-乙酰基苯磺酰氯
英文名称：
4-Acetylbenzenesulfonyl chloride
中文别名：
4-乙酰基苯磺酰氯;
4-乙酰苯磺酰氯;
4-乙酰基苯磺酰基氯;
对乙酰基苯磺酰氯
英文别名：
4-Acetylbenzenesulfonyl chloride;
4-Acetylbenzene-1-sulfonyl chloride;
4-Acetyl-benzenesulfonyl chloride;
4-acetylbenzenesulphonyl chloride;
p-acetylbenzenesulphonyl chloride;
acetophenone-4-sulfonyl chloride;
4-Acetylbenzenesulfonyl Chloride
精确分子量/精确质量：
217.98000
极性分子表面积/PSA：
59.59000
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：
MFCD00800269
PubChem：
24845111
BRN：
2099148
InChI：
InChI=1/C8H7ClO3S/c1-6(10)7-2-4-8(5-3-7)13(9,11)12/h2-5H,1H3

物化性质展开↓

外观与性状：
棕色结晶粉末
密度：
1.387g/cm3
熔点：
84-87 °C
沸点：
338.6ºC at 760mmHg
闪点：
158.6ºC
折射率：
1.544
蒸汽压：
9.72E-05mmHg at 25°C
存储条件/存储方法：

密封贮藏，储存在阴凉、干燥的地方；远离氧化剂和火源

稳定性相关：

常温常压稳定

其它信息：

1.       性状：褐色晶体粉末

2.       密度（g/mL,25 ºC）：未确定

3.       相对蒸汽密度（g/mL,空气=1）：未确定

4.       熔点（ºC）：84

5.       沸点（ºC,常压）：未确定

6.       沸点（ºC,5.2kPa）：未确定

7.       折射率：未确定

8.       闪点（ºC）：185

9.       比旋光度（º）：未确定

10.    自燃点或引燃温度（ºC）：未确定

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：未确定

安全信息展开↓

海关代码：
29147000
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-S36/37/39-S45-S25
危险标志：
C:Corrosive;

合成路线查看所有的合成路线

  • 3283-79-2

    4-acetylbenzenediazonium,chloride

  • →

    ~60%

  • 1788-10-9

    4-乙酰基苯磺酰氯

  • 99-92-3

    4-氨基苯乙酮

  • →

    ~55%

  • 1788-10-9

    4-乙酰基苯磺酰氯

  • 61827-67-6

    4-乙酰基苯磺酸钠盐

  • →

  • 1788-10-9

    4-乙酰基苯磺酰氯

毒理性展开↓

毒理学数据：

刺激眼睛、皮肤和粘膜

生态数据：

对水是稍微危害的，不要让未稀或大量产品进入地下水、水道或污水系统

若无政府许可，勿将材料排入周围环境。

MSDS 展开↓

Name: 4-Acetylbenzenesulfonyl Chloride Material Safety Data Sheet
Synonym: None Known
CAS: 1788-10-9
Section 1 - Chemical Product   MSDS Name:4-Acetylbenzenesulfonyl Chloride Material Safety Data Sheet
Synonym:None Known
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
1788-10-9 4-Acetylbenzenesulfonyl Chloride ca. 100 unlisted
Hazard Symbols: C
Risk Phrases: 34
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Causes burns.Moisture sensitive.Corrosive.
Potential Health Effects
Eye:
Causes eye burns. May cause chemical conjunctivitis and corneal damage.
Skin:
Causes skin burns. May cause skin rash (in milder cases), and cold and clammy skin with cyanosis or pale color.
Ingestion:
May cause severe and permanent damage to the digestive tract. Causes gastrointestinal tract burns. May cause perforation of the digestive tract. May cause systemic effects.
Inhalation:
Causes chemical burns to the respiratory tract. Inhalation may be fatal as a result of spasm, inflammation, edema of the larynx and bronchi, chemical pneumonitis and pulmonary edema. Aspiration may lead to pulmonary edema. May cause systemic effects. May cause burning sensation, coughing, wheezing, laryngitis, shortness of breath, headache, nausea, and vomiting.
Chronic:
Effects may be delayed.
Section 4 - FIRST AID MEASURES
  Eyes: Get medical aid immediately. Do NOT allow victim to rub eyes or keep eyes closed. Extensive irrigation with water is required (at least 30 minutes).
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Destroy contaminated shoes.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid immediately. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If breathing is difficult, give oxygen. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask.
Notes to Physician:
Treat symptomatically and supportively.
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. Contact with metals may evolve flammable hydrogen gas. Containers may explode when heated. Water hydrolyzes material liberating acidic gas which in contact with metal surfaces can generate flammable and/or explosive hydrogen gas. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use foam, dry chemical, or carbon dioxide. DO NOT USE WATER! Do NOT get water inside containers.
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. Do not get water inside containers.
Section 7 - HANDLING and STORAGE
  Handling:
Minimize dust generation and accumulation. Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing.
Keep container tightly closed. Do not ingest or inhale. Do not allow contact with water. Use only in a chemical fume hood. Discard contaminated shoes. Keep from contact with moist air and steam.
Storage:
Keep container closed when not in use. Store in a tightly closed container. Corrosives area. Store protected from moisture.
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# 1788-10-9: Personal Protective Equipment Eyes: 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 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: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 81-85 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: C8H7ClO3S
Molecular Weight: 218.5602
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, dust generation, moisture, excess heat, strong oxidants, exposure to moist air or water.
Incompatibilities with Other Materials:
Moisture, oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, oxides of sulfur, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 1788-10-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Acetylbenzenesulfonyl Chloride - Not listed by ACGIH, IARC, or NTP.
Section 12 - ECOLOGICAL INFORMATION
  Ecotoxicity:
Fish: Pseudomonas putida:
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: C
Risk Phrases:
R 34 Causes burns.
Safety Phrases:
S 25 Avoid contact with eyes.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 1788-10-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 1788-10-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 1788-10-9 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A

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:2

6.拓扑分子极性表面积59.6

7.重原子数量:13

8.表面电荷:0

9.复杂度:283

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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