824-79-3 (对甲苯亚磺酸钠,Sodium toluene-4-sulphinate)

CAS号:
824-79-3
中文名称:
对甲苯亚磺酸钠
英文名称:
Sodium toluene-4-sulphinate
分子式:
C7H8NaO2S
分子量:
179.19199180603

对甲苯亚磺酸钠(824-79-3)名称与标识符

名称

中文别名:
对甲苯亚磺酸钠;对甲苯亚磺酸钠,无水;对甲苯亚磺酸钠水合物;对甲苯亚磺酸钠(SPTS);对甲苯磺酸钠盐;对甲苯亚磺酸钠(SPTS),CP;对甲苯亚磺酸钠{SPTS};对甲苯亚磺酸钠四水合物;对甲苯亚磺酸钠盐;4-甲基苯亚磺酸钠;对甲苯亚硫酸钠盐水合物;苯亚磺酸钠(SPTS);4-甲苯亚磺酸钠;对甲苯亚磺酸 钠盐;
英文别名:
Sodium 4-methylbenzenesulfinate;SPTS;Sodium p-toluenesulphinate hydrate;P-Toluenesulfinate Sodium Salt;Sodium p-Toluene Sulfinate;p-Toluenesulphinic acid sodium salt hydrate;p-Toluene sulfinic acid sodium salt;P-toluene suifinic acid sodium salt;P-Toluene sulfinic acid sodium;Sodium toluene-4-sulphinate;4-Toluenesulfinic acid sodium salt;p-Toluenesulfinic Acid Sodium Salt;Sodium p-tolylsulfinate;Sodium p-toluenesulfinate;BENZENESULFINIC ACID, 4-METHYL-, SODIUM SALT;Sodium 4-toluenesulfinate;p-Toluenesulfinic acid, sodium salt;p-Toluensulfinan sodny [Czech];7CKU5W4TRM;4-Methylbenzenesulfinic acid, sodium salt;sodium 4-methylbenzene-1-sulfinate;Benzenesulfinic acid, 4-methyl-, sodium salt (;Benzenesulfinic acid, 4-methyl-, sodium salt (9CI);p-Toluenesulfinic acid, sodium salt (6CI, 8CI);4-Methylbenzenesulfinic acid sodium salt;NSC 4871;NSC 9077;Sodium p-methylbenzenesulfinate;Sodium p-toluenesulfinite;

标识符

MDL:
MFCD00013136
InChIKey:
RGZQXXDYDJKKQA-UHFFFAOYSA-N
Inchi:
1S/C7H8O2S.Na/c1-6-2-4-7(5-3-6)10(8)9;/h2-5H,1H3,(H,8,9);
SMILES:
[Na].O=S(C1C=CC(C)=CC=1)O
BRN:
4621454

对甲苯亚磺酸钠(824-79-3)物化性质

实验特性

  • LogP : 2.09870
  • PSA : 59.34000
  • Merck : 9532
  • 水溶性 : Slightly soluble in water.
  • 沸点 : 340 °C at 760 mmHg
  • 熔点 : >300 °C (lit.)
  • 闪点 : 159.4℃
  • 颜色与性状 : 白色粉末
  • 溶解性 : 溶于乙醇、水及乙醚
  • 敏感性 : Hygroscopic

计算特性

  • 精确分子量 : 178.00600
  • 氢键供体数量 : 0
  • 氢键受体数量 : 3
  • 可旋转化学键数量 : 1
  • 同位素质量 : 178.006
  • 重原子数量 : 11
  • 复杂度 : 132
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 2
  • 疏水参数计算参考值(XlogP) : 无
  • 互变异构体数量 : 无
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 59.3

对甲苯亚磺酸钠(824-79-3)国际标准相关数据

EINECS:
4871

对甲苯亚磺酸钠(824-79-3)海关数据

海关编码:
2930909090
海关数据:

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

Summary:

2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

对甲苯亚磺酸钠(824-79-3)合成路线

合成路线:1 步
反应条件:
参考文献:
Facile access to sodium arylsulfinates via nucleophilic C-S bond cleavage of 2-(arylsulfonyl)pyrimidines
Kwon, Yujeong; et al, Tetrahedron Letters, 2023, 123,
合成路线:1 步
反应条件:
参考文献:
Synthesis and fungicidal activity of new pyrrolpyrazole compounds
Wang, Zishi; et al, Youji Huaxue, 2014, 34(10), 2057-2062
合成路线:1 步
反应条件:
参考文献:
Copper-Catalyzed Sulfinyl Cross-Coupling Reaction of Sulfinamides
Kou, Mengting; et al, Organic Letters, 2022, 24(46), 8514-8519
合成路线:1 步
反应条件:
参考文献:
Design, synthesis and biological evaluation of phenyl vinyl sulfone based NLRP3 inflammasome inhibitors
Zhang, Xiangna; et al, Bioorganic Chemistry, 2022, 128,
合成路线:1 步
参考文献:
Reaction of organic sulfur compounds with superoxide anion. III. Oxidation of organic sulfur compounds to sulfinic and sulfonic acids
Oae, Shigeru; et al, Tetrahedron, 1981, 37(1), 37-44
合成路线:1 步
反应条件:
参考文献:
Convenient method for preparation of aryl sulfinates from arenes and DABSO as the SO2 surrogates
Wang, Tianlei; et al, Tetrahedron Letters, 2018, 59(13), 1183-1187
合成路线:1 步
反应条件:
参考文献:
Photocatalytic Late-Stage Functionalization of Sulfonamides via Sulfonyl Radical Intermediates
Tilby, Michael J.; et al, ACS Catalysis, 2022, 12(10), 6060-6067
合成路线:1 步
反应条件:
参考文献:
Condensed pyridazines. VI. Reaction of 7-(methylsulfonyl)-1-phenyl-1H-1,2,3-triazolo[4,5-d]pyridazine with carbanions and enamines
Oishi, Etsuo; et al, Chemical & Pharmaceutical Bulletin, 1987, 35(7), 2686-93
合成路线:1 步
反应条件:
参考文献:
Copper Mediated C(sp2)-H sulfonylation of aldehydes using a catalytic transient imine directing group
Higham, Joe I.; et al, ChemRxiv, 2021, 1, 1-6
合成路线:1 步
反应条件:
参考文献:
Polysulfide synthesis via visible-light-induced heteroarene-migratory dithiosulfonylation reaction
Wang, Baoxu; et al, Chemical Communications (Cambridge, 2023, 59(47), 7247-7250
合成路线:1 步
反应条件:
参考文献:
Amine-Catalyzed Copper-Mediated C-H Sulfonylation of Benzaldehydes via a Transient Imine Directing Group
Higham, Joe I. ; et al, Angewandte Chemie, 2022, 61(27),
合成路线:2 步
反应条件:
参考文献:
The Photochemical Activity of a Halogen-Bonded Complex Enables the Microfluidic Light-Driven Alkylation of Phenols
Cuadros, Sara; et al, Organic Letters, 2022, 24(16), 2961-2966
合成路线:1 步
参考文献:
Nucleophilic substitution of alkyl (or aryl) imidomethyl sulfones. A new convenient synthesis of alkane(or arene)sulfinates
Uchino, Makoto; et al, Chemical & Pharmaceutical Bulletin, 1978, 26(6), 1837-45

对甲苯亚磺酸钠(824-79-3)谱图信息

1H NMR300 MHzDMSO
1H NMR
13C NMR
13C NMR

对甲苯亚磺酸钠(824-79-3)相关文献

对甲苯亚磺酸钠(824-79-3)参考资料

Reaxys RN:
4621454
Beilstein:
3574491
PubChem CID:

对甲苯亚磺酸钠(824-79-3) MSDS

基础信息

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 NamecontentEINECS#
824-79-3p-Toluenesulfinic Acid, Sodium Salt>98212-538-5
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