2-(氯磺酰基)苯甲酸甲酯

2-(氯磺酰基)苯甲酸甲酯 基本信息
CAS号 26638-43-7 分子式 C8H7ClO4S
分子量 234.65700 精确质量  233.97500
PSA  68.82000 LogP  2.48150

基本信息 展开↓

CAS号:
26638-43-7
3D弹球模型:
立即前往扯扯看
分子式:
C8H7ClO4S
分子量:
234.65700
中文名称:
2-(氯磺酰基)苯甲酸甲酯
英文名称:
methyl 2-chlorosulfonylbenzoate
中文别名:
2-(氯磺酰基)苯甲酸甲酯;
2-甲氧羰基苯磺酰氯;
邻磺酰氯苯甲酸甲酯;
2-(氯代磺酰基)苯甲酸甲酯;
2-(磺酰氯)苯甲酸甲酯
英文别名:
methyl 2-chlorosulfonylbenzoate;
ortho-carbomethoxybenzenesulfonyl chloride;
Methyl 2-(chlorosulfonyl)benzoate;
2-chlorosulfonylbenzoic acid methyl ester;
methoxycarbonylbenzene-o-sulfonyl chloride;
Benzoic acid,2-(chlorosulfonyl)-,methyl ester;
2-methoxycarbonyl-benzenesulphonyl chloride;
o-methoxy-carbonylbenzenesulfonyl chloride
精确分子量/精确质量:
233.97500
极性分子表面积/PSA:
68.82000
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:
MFCD00009797
InChI:
InChI=1/C8H7ClO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3

生产制备方法及用途展开↓

制备方法


由邻氨基苯甲酸甲酯经重氮化、置换、氯化而得。将邻氨基苯甲酸甲酯和亚硝酸钠溶液混合均匀后,滴加到10℃左右的硫酸和盐酸混合液中,控制温度不超过25℃,搅拌反应至碘化钾淀粉液呈淡紫色。将此重氮液冷至10℃,加入硫酸铜,全部溶解后通入二氧化硫,温度24℃左右,约1h析出邻亚磺酸苯甲酸甲酯。至3h后,用H酸试纸测试应无色为置换终点。加入甲苯,在30-35℃温度下通氯至终点(2%联苯胺乙醇试液测试显深墨绿色)。静置,分取有机层,得邻磺酰氯苯甲酸甲酯甲苯溶液,脱溶后即为成品。

合成制备方法


由邻氨基苯甲酸甲酯经重氮化、置换、氯化而得。将邻氨基苯甲酸甲酯和亚硝酸钠溶液混合均匀后,滴加到10左右的硫酸和盐酸混合液中,控制温度不超过25,搅拌反应至碘化钾淀粉液呈淡紫色。将此重氮液冷至10,加入硫酸铜,全部溶解后通入二氧化硫,温度24左右,约1h析出邻亚磺酸苯甲酸甲酯。至3h后,用H酸试纸测试应无色为置换终点。加入甲苯,在30-35温度下通氯至终点(2%联苯胺乙醇试液测试显深墨绿色)。静置,分取有机层,得邻磺酰氯苯甲酸甲酯甲苯溶液,脱溶后即为成品。

用途简介


糖精钠的中间体

用途


糖精钠的中间体

物化性质展开↓

外观与性状:
固体
密度:
1.431 g/cm3
熔点:
62-63 °C
沸点:
344.8ºC at 760 mmHg
闪点:
162.3ºC
水溶解性:
reacts
存储条件/存储方法:

0-6

稳定性相关:

如果遵照规格使用和储存则不会分解

避免接触水分/潮湿,氧化物,碱

其它信息:

1.       性状:未确定

2.       密度(g/mL,25/4℃):未确定

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):59-64

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):未确定

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,20ºC):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↓

包装等级:
III
风险类别:
8
海关代码:
2916399090
危险类别码:
R14;R29;R34
安全说明:
S45-S36/37/39-S30-S26-S22
安全标志:
S22:不要吸入粉尘。
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
S30:千万不可将水加入此产品。
S45:出现意外或者感到不适,立刻到医生那里寻求帮助(最好带去产品容器标签)。
:
危险标志:
C

合成路线查看所有的合成路线

  • 146335-12-8

    2-[(methoxymethyl)sulfanyl]benzoic acid methyl ester

  • ~93%

  • 26638-43-7

    2-(氯磺酰基)苯甲酸甲酯

  • 67-56-1

    甲醇

  • +

  • 34684-21-4

    o-chlorocarbonyl benzenesulfonyl-chloride

  • 26638-43-7

    2-(氯磺酰基)苯甲酸甲酯

  • 119300-80-0

    119300-80-0

  • 26638-43-7

    2-(氯磺酰基)苯甲酸甲酯

化学图谱

  1. 2-(氯代磺酰基)苯甲酸甲酯红外图谱(IR1)

  2. 2-(氯代磺酰基)苯甲酸甲酯红外图谱(IR2)

  3. 2-(氯代磺酰基)苯甲酸甲酯质谱(MS)

  4. 2-(氯代磺酰基)苯甲酸甲酯核磁图(13CNMR)

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毒理性展开↓

生态数据:

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: Methyl 2-(chlorosulfonyl)benzoate tech. 90% Material Safety Data Sheet
Synonym: CB
CAS: 26638-43-7
Section 1 - Chemical Product   MSDS Name:Methyl 2-(chlorosulfonyl)benzoate tech. 90% Material Safety Data Sheet
Synonym:CB

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
26638-43-7 Methyl 2-(chlorosulfonyl)benzoate, tec 90.0 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.
Skin:
Causes skin burns.
Ingestion:
May cause severe and permanent damage to the digestive tract. Causes gastrointestinal tract burns.
Inhalation:
May cause severe irritation of the respiratory tract with sore throat, coughing, shortness of breath and delayed lung edema. Causes chemical burns to the respiratory tract.
Chronic:
No information found.

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 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. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse. Destroy contaminated shoes.
Ingestion:
Do not induce vomiting. If victim is conscious and alert, give 2-4 cupfuls of milk or water. Never give anything by mouth to an unconscious person. Get medical aid immediately.
Inhalation:
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:
Antidote: None reported.

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:
Do NOT use water directly on fire. 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:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up, then place into a suitable container for disposal. Avoid generating dusty conditions. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Minimize dust generation and accumulation. Do not get in eyes, on skin, or on clothing. Keep container tightly closed. Do not ingest or inhale. Use with adequate ventilation. Discard contaminated shoes.
Storage:
Keep container closed when not in use. Store in a cool, dry, well-ventilated area away from incompatible substances. Keep refrigerated. (Store below 4C/39F.) Keep containers tightly closed.

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# 26638-43-7: 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: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 59.00 - 64.00 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: N/A
Explosion Limits, upper: N/A
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C8H7ClO4S
Molecular Weight: 234.65

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, exposure to moist air or water.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 26638-43-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Methyl 2-(chlorosulfonyl)benzoate, tech. - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION
  Other No information available.

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

Section 14 - TRANSPORT INFORMATION
 
IATA
Shipping Name: CORROSIVE SOLID, N.O.S.*
Hazard Class: 8
UN Number: 1759
Packing Group: III
IMO
Shipping Name: CORROSIVE SOLID, N.O.S.
Hazard Class: 8
UN Number: 1759
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE SOLID, N.O.S.
Hazard Class: 8
UN Number: 1759
Packing group: III

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 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 26638-43-7: No information available.
Canada
CAS# 26638-43-7 is listed on Canada's NDSL List.
CAS# 26638-43-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 26638-43-7 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2916399090

概述:
2916399090 其他芳香一元羧酸. 增值税率:17.0% 退税率:9.0% 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, 丙烯酸、丙烯酸盐或酯应报明包装
摘要/Summary:
2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

分子结构与计算化学数据展开↓

分子结构数据


1   摩尔折射率:51.51

2   摩尔体积m3/mol163.9

3   等张比容(90.2K):426.0

4   表面张力dyne/cm45.5

5   极化率10-24cm320.42



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:3

5.互变异构体数量:无

6.拓扑分子极性表面积68.8

7.重原子数量:14

8.表面电荷:0

9.复杂度:306

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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