对甲砜基苯甲醛

对甲砜基苯甲醛 基本信息
CAS号 5398-77-6 分子式 C8H8O3S
分子量 184.21200 精确质量  184.01900
PSA  59.59000 LogP  1.98340

基本信息 展开↓

CAS号:
5398-77-6
3D弹球模型:
立即前往扯扯看
分子式:
C8H8O3S
分子量:
184.21200
中文名称:
对甲砜基苯甲醛
英文名称:
4-Methylsulphonyl benzaldehyde
中文别名:
对甲砜基苯甲醛;
对甲磺酰基苯甲醛;
4-甲基磺酰基苯甲醛
英文别名:
4-Methylsulphonyl benzaldehyde;
4-Methylsulfonylbenzaldehyde;
4-methylsulfonylbenzaldehyde;
4-(Methylsulfonyl)benzaldehyde
精确分子量/精确质量:
184.01900
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:
MFCD00216485
InChI:
InChI=1/C8H8O3S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-6H,1H3

生产制备方法及用途展开↓

制备方法


用作医药中间体,甲砜霉素的中间体。

用途简介


用途


用作医药中间体,甲砜霉素的中间体。

物化性质展开↓

密度:
1.289g/cm3
熔点:
155-161 °C
沸点:
378.3ºC at 760mmHg
闪点:
242.1ºC
折射率:
1.544
存储条件/存储方法:

密封储存,储存于阴凉、干燥的库房。

稳定性相关:

常温常压下稳定,避免与不相容材料接触。
与强氧化剂反应。

其它信息:

1.      性状:浅黄色或浅棕色结晶性粉末

2.      密度(g/mL,25):未确定

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):155-161

5.      沸点(ºC,常压):未确定

6.      沸点(ºC,11mmHg):未确定

7.      折射率(n20/D):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(mmHg,20ºC):未确定

12.   饱和蒸气压(kPa,25ºC):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:
2913000090
安全说明:
S24/25
安全标志:
S24/25:防止皮肤和眼睛接触。
危险标志:
Xi

合成路线查看所有的合成路线

  • 3446-89-7

    4-(甲基巯基)苯甲醛

  • ~98%

  • 5398-77-6

    对甲砜基苯甲醛

  • 100515-19-3

    1-(1,1-dimethoxy-methyl)-4-methanesulfonyl-benzene

  • ~97%

  • 5398-77-6

    对甲砜基苯甲醛

  • 184908-97-2

    1,3-Dioxolane, 2-[4-(methylsulfonyl)phenyl]-

  • ~89%

  • 5398-77-6

    对甲砜基苯甲醛

MSDS 展开↓

Name: 4-Methylsulphonyl Benzaldehyde 95+% Material Safety Data Sheet
Synonym: None Known
CAS: 5398-77-6
Section 1 - Chemical Product   MSDS Name:4-Methylsulphonyl Benzaldehyde 95+% Material Safety Data Sheet
Synonym:None Known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
5398-77-6 4-Methylsulphonyl Benzaldehyde 95+% unlisted
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.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. 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.
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.
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.
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. 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.
Storage:
Keep container closed when not in use. 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# 5398-77-6: 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: Powder
Color: beige to slight yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 156.00 - 159.00 deg C
Autoignition Temperature: Not available.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C8H8O3S
Molecular Weight: 184.22

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, sulfur oxides (SOx), including sulfur oxide and sulfur dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 5398-77-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Methylsulphonyl Benzaldehyde - 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: 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# 5398-77-6: 1
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 5398-77-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 5398-77-6 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:2913000090

概述:
2913000090 品目2912所列产品的其他衍生物〔指卤化,磺化,硝化或亚硝化的衍生物〕. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:5.5% 普通关税:30.0%
申报要素:
品名, 成分含量, 用途
摘要/Summary:
HS: 2913000090 halogenated, sulphonated, nitrated or nitrosated derivatives of products of heading 2912 Educational tariff:17.0% Tax rebate rate:9.0% Regulatory conditions:none Most favored nation tariff:5.5% 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59.6

7.重原子数量:12

8.表面电荷:0

9.复杂度:242

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

上下游相关产品

上游产品

更多
  • 3446-89-7

    4-(甲基巯基)苯甲醛

  • 20277-69-4

    甲烷亚磺酸钠

  • 459-57-4

    对氟苯甲醛

  • 104-88-1

    4-氯苯甲醛

  • 22821-77-8

    4-甲砜基苯甲醇

下游产品

更多
  • 73231-34-2

    氟苯尼考

  • 5345-30-2

    (2E)-3-[4-(甲基磺酰基)苯基]丙酸

  • 53606-06-7

    4-(甲磺酰基)苄溴

  • 10297-73-1

    4-甲砜基苯乙酮

  • 3570-98-7

    2,2-dichloro-N-(2-hydroxyethyl)-N-[(4-methylsulfonylphenyl)methyl]acetamide

立即下载安装“化学加”APP
专业、功能强大,随时调用更加方便