对甲苯亚磺酸钠

对甲苯亚磺酸钠 基本信息
CAS号 824-79-3 分子式 C7H7NaO2S
分子量 178.18400 精确质量  178.00600
PSA  59.34000 LogP  2.09870

基本信息 展开↓

CAS号:
824-79-3
3D弹球模型:
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分子式:
C7H7NaO2S
分子量:
178.18400
中文名称:
对甲苯亚磺酸钠
英文名称:
Sodium p-Toluenesulfinate
中文别名:
对甲苯亚磺酸钠;
对甲苯亚硫酸钠盐水合物
英文别名:
Sodium p-Toluenesulfinate;
sodium,4-methylbenzenesulfinate
精确分子量/精确质量:
178.00600
极性分子表面积/PSA:
59.34000
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:
MFCD00013136
EINECS:
212-538-5
PubChem:
24868583
BRN:
4621454
InChI:
InChI=1/C7H7O2S.Na/c1-6-2-4-7(5-3-6)10(8)9;/h2-5H,1H3;/rC7H7NaO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3

生产制备方法及用途展开↓

制备方法


合成药物、分散染料中间体以及织物粘合、电镀光亮剂和灌浆材料固化剂。

用途简介


用途


用作医药、分散染料中间体,也用作灌浆材料固化剂可用于有机合成、制药。

物化性质展开↓

外观与性状:
白色至灰白色结晶粉末
熔点:
>300 °C(lit.)
沸点:
340ºC at 760 mmHg
闪点:
159.4ºC
存储条件/存储方法:

保持容器密封,储存在阴凉,干燥的地方

稳定性相关:

常温常压下稳定,避免强氧化剂 接触

其它信息:

1.       性状:白色粉末

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):>300 °C

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,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:溶于乙醇、水及乙醚

安全信息展开↓

海关代码:
2930909090
WGK_Germany:
2
德国有关水污染物质的分类清单
危险类别码:
R36/37/38
安全说明:
S22-S24/25
RTECS号:
XT4725000
安全标志:
S22:不要吸入粉尘。
S24/25:防止皮肤和眼睛接触。
危险标志:
Xi: Irritant;

合成路线查看所有的合成路线

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    4-甲基苯硫代磺酸 S-(4-甲基苯基)酯

  • +

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    氰化亚铜

  • ~99%

  • 5285-74-5

    (4-methylphenyl) thiocyanate

  • +

  • 824-79-3

    对甲苯亚磺酸钠

  • 98-59-9

    对甲苯磺酰氯

  • ~91%

  • 824-79-3

    对甲苯亚磺酸钠

  • 1192657-22-9

    1192657-22-9

  • ~76%

  • 42326-31-8

    2,6-dihydronaphtho[1,2,3-cd]indol-6-one

  • +

  • 824-79-3

    对甲苯亚磺酸钠

化学图谱

  1. 对甲苯亚磺酸钠红外图谱(IR1)

  2. 对甲苯亚磺酸钠红外图谱(IR2)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
XT4725000
CHEMICAL NAME :
p-Toluenesulfinic acid, sodium salt
CAS REGISTRY NUMBER :
824-79-3
LAST UPDATED :
199707
DATA ITEMS CITED :
5
MOLECULAR FORMULA :
C7-H7-O2-S.Na
MOLECULAR WEIGHT :
178.19
WISWESSER LINE NOTATION :
OSO&R D1 &-NA-

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
3200 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
KODAK* Kodak Company Reports. (343 State St., Rochester, NY 14650) Volume(issue)/page/year: 21MAY1971
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1600 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
KODAK* Kodak Company Reports. (343 State St., Rochester, NY 14650) Volume(issue)/page/year: 21MAY1971
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
>1 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
KODAK* Kodak Company Reports. (343 State St., Rochester, NY 14650) Volume(issue)/page/year: 21MAY1971 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X2443 No. of Facilities: 15 (estimated) No. of Industries: 2 No. of Occupations: 2 No. of Employees: 83 (estimated)
毒理学数据:

急性毒性:大鼠口经LD503200mg/kg:大鼠腹腔LD501600mg/kg

生态数据:

对水是稍微有害的,不要让未稀释或大量的产品接触地下水,水道或者污水系统,若无政府许可,勿将材料排入周围环境

MSDS 展开↓

Name: p-Toluenesulfinic Acid Sodium Salt 98+% Hydrate Material Safety Data Sheet
Synonym: Sodium 4-methylbenzenesulfinate; Sodium p-tolylsufinate
CAS: 824-79-3
Section 1 - Chemical Product   MSDS Name:p-Toluenesulfinic Acid Sodium Salt 98+% Hydrate Material Safety Data Sheet
Synonym:Sodium 4-methylbenzenesulfinate; Sodium p-tolylsufinate

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
824-79-3 p-Toluenesulfinic Acid, Sodium Salt >98 212-538-5
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 immediately.
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:
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.
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:
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:
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:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. 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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 824-79-3: 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: Crystalline powder
Color: white
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: @ 760.00mm Hg
Freezing/Melting Point: > 300 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not available.
Explosion Limits, lower: N/A
Explosion Limits, upper: N/A
Decomposition Temperature:
Solubility in water: soluble
Specific Gravity/Density:
Molecular Formula: C7H7O2SNa.xH2O
Molecular Weight: 178.18

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
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# 824-79-3: XT4725000 LD50/LC50:
CAS# 824-79-3: Dermal, guinea pig: LD50 = >1 gm/kg.
Carcinogenicity:
p-Toluenesulfinic Acid, Sodium Salt - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
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# 824-79-3: 1
Canada
CAS# 824-79-3 is listed on Canada's DSL List.
CAS# 824-79-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 824-79-3 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: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:1

5.互变异构体数量:无

6.拓扑分子极性表面积59.3

7.重原子数量:11

8.表面电荷:0

9.复杂度:132

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:2

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