104-15-4 (对甲苯磺酸,4-methylbenzene-1-sulfonic acid)

CAS号:
104-15-4
中文名称:
对甲苯磺酸
英文名称:
4-methylbenzene-1-sulfonic acid
分子式:
C7H8O3S
分子量:
172.201621055603
简介:
对甲苯磺酸(4-Methylbenzenesulfonic acid)是一个不具氧化性的有机强酸,酸性是 苯甲酸 的一百万倍。白色针状或粉末结晶,易潮解,可溶于水、醇和其他极性溶剂。会使纸张、木材等脱水发生碳化。

对甲苯磺酸(104-15-4)名称与标识符

名称

中文别名:
对甲苯磺酸;4-甲苯磺酸;4-甲基苯磺酸;对甲基苯磺酸;亚苄基酸;甲苯磺酸;1-(4-叔丁苯基)-2-嘧啶-4-基乙酮;N-[(4''-溴[1,1''-联苯]-4-基)磺酰基]-L-缬氨酸;N-[(4-溴[1,1-联苯]-4-基)磺酰基]-L-缬氨酸;PTSA对甲苯磺酸;对甲苯磺酸,AR;对甲苯磺酸[十个结晶水];甲苯-4-磺酸;对甲苯磺酸,一水;对甲苯磺酸酸;无水对甲苯磺酸;对甲苯磺酸(无水);对甲苯磺酸 (PTSA);对甲苯磺酸生产厂家;对甲苯磺酸(定做3-4周);对甲苯磺酸 [十个结晶水];对甲苯磺酸/对甲基苯磺酸;对甲苯磺酸(PTSA);封闭型对甲苯磺酸酸催化剂;
英文别名:
4-Methylbenzenesulfonic acid;Methylbenzenesulfonic acid;PTSA;toluene-4-sulfonic acid;Toluenesulfonic acid;Tosic acid;P-Toluene Sulfonic Acid;p-Toluenesulfonic acid monohydrate;P-Toluene Sulphonic Acid;para toluene sulfonic acid;para toluene sulphonic acid;PTS ACID;TL65;TsOH;TL65LS;TSA-95;Tsa-hp;Tsa-mh;TSA-65W;TSA-65M;Eltesol;对甲苯磺酸生产厂家;对甲苯磺酸;p-Toluenesulfonic acid;PARATOLUENE SULPHONIC ACID;p-tolylsulfonicacid;PTSA 70;toluene-4-sulphonic;Toluene-p-sulfonate;toluenesulfonicacid,liquid,withmorethan5%freesulfuricacid;4-methylbenzene-1-sulfonic acid;4-Toluenesulfonicacid;SULTAMICILLIN IMPURITY B (EP IMPURITY);NSC167068;P-TOLUENESULFONIC ACID [EP IMPURITY];p-Tolylsulfonic acid;AT27303;4-toluene sulphonic acid;4methylbenzenesulfonic acid;PARA-TOLUENE SULFONATE;AS-82150;p-Toluene-sulfonic acid;C-250;4-methylphenylsulfonic acid;4-methylbenzene-sulfonic acid;4-methyl-benzene-sulphonic acid;p-toluenesufonic acid;Manro PTSA 65 LS;para-toluene sulfonic acid;QGV5ZG5741;p-toluensulfonic acid;TAYCATOX-300;Manro PTSA 65 E;rho-toluenesulfonic acid;NCIOpen2_002932;paratoluene-sulfonic acid;p-Toluene sulfonate;p- toluenesulfonic acid;CYZAC-4040;para-toluene-sulfonic acid;p-toluene-sulphonic acid;para-toluenesulfonic acid;TIZANIDINE HYDROCHLORIDE IMPURITY I (EP IMPURITY);NCGC00248146-02;SCHEMBL34;para toluenesulphonic acid;Kyselina p-toluenesulfonova;4-methylbenzenesulphonic acid;NSC 167068;TosicAcid;NCGC00248146-03;MFCD00064387;SY011236;Nacure 1040;4-methylbenzene sulfonic acid;NSC2167;Benzenesulfonic acid, methyl-;CHEBI:27849;WLN: WSQR D1;Toluene sulfonic acid;toluene p-sulfonic acid;Kyselina p-toluensulfonova;25231-46-3;p-toluenesuiphonic acid;toluene p-sulphonic acid;K-Cure 1040;NACURE-1040;InChI=1/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10;Ts-OH;p-Methylbenzenesulfonic acid;CAS-104-15-4;SR-01000944854;Q-200514;Q285878;4-Toluenesulfonic acid;toluene-p-sulfonic acid;BDBM50294029;TosOH;p-TsOH;4-methyl-benzenesulfonic acid;2(Or 4)-toluenesulphonic acid;J-001117;p-TSA;pTsOH;AE-848/00887005;UNII-QGV5ZG5741;p-toluyl sulphonic acid;LISINOPRIL IMPURITY B [EP IMPURITY];p-toluenesulfonicacid;4-toluenesulphonic acid;AC-794;NSC-167068;HSDB 2026;DB-050363;Toluene-4-sulphonic acid;4-sulphotoluene;STL199173;4-11-00-00241 (Beilstein Handbook Reference);PTS-100;paratoluene sulfonic acid;ANASTROZOLE IMPURITY F (EP IMPURITY);TIZANIDINE HYDROCHLORIDE IMPURITY I [EP IMPURITY];TSU;NCIOpen2_003096;DTXCID406701;Cyzac 4040;p-tolu-enesulfonic acid;toluene 4-sulfonic acid;C06677;Cyclophil P T S A;SR-01000944854-1;1ST001660;K-Cure 040;p-toluensulphonic acid;p-toluene-sulfonicacid;AD-3302W;Manro PTSA 65 H;Toluen-4-sulfonsaeure;para-toluenesulphonic acid;Kyselina p-toluenesulfonova [Czech];ACTIVATOR-100T3;Kyselina p-toluensulfonova [Czech];AKOS008966288;NS00010519;paratoluenesulphonic acid;Toluenesulfonic acid (VAN);p-Toluolenesulfonic acid;p-toluenylsulfonic acid;paratoluensulfonic acid;4-methylphenylsulphonic acid;para-toluensulfonic acid;p-Toluenesulfonate;CHEMBL541253;CS-W019626;ar-Toluenesulfonic acid;F1908-0079;Tosylic acid;NCGC00248146-01;p-toluenesulfonic acid (ptsa);DRYER-900;para toluenesulfonic acid;rho-toluene sulfonic acid;p-Toluenesulphonic acid;p-toluene sulfonicacid;SULTAMICILLIN IMPURITY B [EP IMPURITY];4-TOLUENE-SULFONIC ACID;p-Methylphenylsulfonic acid;EC 203-180-0;Eltesol TSX;4-Toluenesulfinic acid sodium salt;P-TOLUENESULFONIC ACID [MI];T0267;DTXSID0026701;4-methyl-benzene sulphonic acid;p-toluen sulfonic acid;P-TOLUENESULFONIC ACID (EP IMPURITY);paratoluenesulfonic acid;NSC-2167;P-Toluene Sulfonic acid(monohydrate);BP-31081;DB03120;BRN 0472690;EINECS 203-180-0;Tos-OH;NCGC00259913-01;Tox21_202364;Benzenesulfonic acid, 4-methyl-;4-toluene-sulphonic acid;para-toluene sulphonic acid;LISINOPRIL IMPURITY B (EP IMPURITY);ANASTROZOLE IMPURITY F [EP IMPURITY];104-15-4;AI3-26478;toluene-p-sulphonic acid;4-Toluene sulfonic acid;p -toluenesulfonic acid;KC-1040;4-methyl benzene sulfonic acid;

标识符

MDL:
MFCD00064387
InChIKey:
JOXIMZWYDAKGHI-UHFFFAOYSA-N
Inchi:
1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)
SMILES:
S(C1C=CC(C)=CC=1)(=O)(=O)O

对甲苯磺酸(104-15-4)物化性质

实验特性

  • LogP : 2.32250
  • PSA : 62.75000
  • 折射率 : 1.3825-1.3845
  • 水溶性 : 溶解
  • 沸点 : 116 ºC
  • 熔点 : 106~107℃
  • 闪点 : 41 ºC
  • 溶解度 : DMSO (Slightly), Methanol (Slightly)
  • 颜色与性状 : 无色单斜片状或柱状晶体
  • 溶解性 : 易溶于乙醇和乙醚,稍溶于水和热苯
  • 酸度系数(pKa) : -0.43±0.50(Predicted)
  • 密度 : 1.07

计算特性

  • 精确分子量 : 172.01900
  • 氢键供体数量 : 1
  • 氢键受体数量 : 3
  • 可旋转化学键数量 : 1
  • 同位素质量 : 172.019415
  • 重原子数量 : 11
  • 复杂度 : 206
  • 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 : 1
  • 拓扑极表面积 : 62.8
  • 同位素原子计数 : 0
  • 疏水参数计算参考值(XlogP) : 1.7
  • 疏水参数计算参考值(XLogP3-AA) : 1.7
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 54.4

对甲苯磺酸(104-15-4)安全信息

对甲苯磺酸(104-15-4)国际标准相关数据

EINECS:
203-180-0

对甲苯磺酸(104-15-4)海关数据

海关编码:
29163990
海关数据:

中国海关编码:

2904100000

概述:

2904100000 仅含磺基的衍生物及其盐和乙酯。监管条件:无。增值税率:17.0%。退税率:9.0%。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

Summary:

2904100000 derivatives containing only sulpho groups, their salts and ethyl esters。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:5.5%。General tariff:30.0%

对甲苯磺酸(104-15-4)生产方法和用途

用途:

一,用于医药、农药、染料和洗涤剂,还用于塑料和印刷涂料 

二,用作化学试剂,也用于染料、有机合成  

三,用作医药(如强力霉素)、农药(如三氯杀螨醇)、染料等的中间体。也用于洗涤剂、塑料、涂料等方面。  

四, 对甲苯磺酸是有机合成常用的酸催化剂。用它与****中和制得对甲苯磺酸钠,再与五氯化磷作用,可以制得对甲苯磺酰氯。后者用在亲核取代反应中,也用作醇羟基的保护基。p-CH3C6H4SO3Na + PCl5 → p-CH3C6H4SO2Cl 对甲苯磺酸与脱水剂五氧化二磷混合加热后可生成对甲苯磺酸酐。

五,对甲苯磺酸生产方法用途还有:催化醇上二氢吡喃保护基、羧酸的酯化和酯交换反应;使醛生成缩醛;作为水解蛋白质和糖蛋白的催化剂;催化可用合成二氢嘧啶的Biginelli反应以及金属硝酸盐有区域选择性地在苯酚和取代苯酚中酚羟基的邻位进行硝化反应。

生产方法:

生产企业主要采用甲苯磺化法:

一,连续生产采用三氧化硫磺化,南美国家采用比较多。连续生产产量高,能耗低,但砜类等副产物含量高。

二,间歇生产采用硫酸磺化,欧美、国内均采用间歇法。间歇生产产量提高需要依靠平行的增加反应装置,能耗相对较高,但磺化副反应低,最终产品纯度相对较高。


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参考文献:
Using Peptidic Inhibitors to Systematically Probe the S1' Site of Caspase-3 and Caspase-7
Goode, David R.; et al, Organic Letters, 2005, 7(16), 3529-3532

对甲苯磺酸(104-15-4)谱图信息

GC-MSGC-EI-TOF
GC-MS
1H NMR300 MHzDMSO
1H NMR
13C NMR
13C NMR

对甲苯磺酸(104-15-4)上下游

对甲苯磺酸(104-15-4)相关文献

对甲苯磺酸(104-15-4) MSDS

基础信息

Name:p-Toluenesulfonic Acid Monohydrate Material Safety Data Sheet
Synonym:Benzenesulfonic acid, 4-methyl-, monohydrate; Toluene, 4-sulfonic acid, monohydrate; PTSA monohydrate
CAS:104-15-4
Section 1 - Chemical Product ? MSDS Name:p-Toluenesulfonic Acid Monohydrate Material Safety Data Sheet
Synonym:Benzenesulfonic acid, 4-methyl-, monohydrate; Toluene, 4-sulfonic acid, monohydrate; PTSA monohydrate

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS#Chemical NamecontentEINECS#
104-15-4p-Toluenesulfonic acid monohydrate> 97.5unlisted
Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
? EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.Hygroscopic (absorbs moisture from the air).
Potential Health Effects
Eye:
Causes severe eye irritation and possible burns.
Skin:
Causes skin irritation. Not expected to cause an allergic skin reaction.
Ingestion:
May be harmful if swallowed.
Inhalation:
Dust is irritating to the respiratory tract.
Chronic:
Chronic exposure may cause effects similar to those of acute exposure.

Section 4 - FIRST AID MEASURES
? Eyes: In case of contact, immediately flush eyes with plenty of water for at least 15 minutes. Get medical aid immediately.
Skin:
In case of contact, flush skin with plenty of water. Remove contaminated clothing and shoes. Get medical aid if irritation develops and persists. Wash clothing before reuse.
Ingestion:
If swallowed, do not induce vomiting unless directed to do so by medical personnel. Never give anything by mouth to an unconscious person. Get medical aid.
Inhalation:
If inhaled, remove to fresh air. 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. This material in sufficient quantity and reduced particle size is capable of creating a dust explosion. Contact with metals may evolve flammable hydrogen gas.
Extinguishing Media:
Use water spray, dry chemical, or carbon dioxide.

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. 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. Keep container tightly closed. Avoid breathing dust. Do not get in eyes. Avoid contact with skin and clothing.
Storage:
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 adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 104-15-4: CAS# 6192-52-5: 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 gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
?
Physical State: Crystals
Color: white
Odor: none reported
pH: Not applicable.
Vapor Pressure: 0.0000027 mm Hg @ 25 deg C
Viscosity: Not available.
Boiling Point: 140 deg C @ 20 mmHg
Freezing/Melting Point: 103 deg C
Autoignition Temperature: 350 deg C ( 662.00 deg F)
Flash Point: 180 deg C ( 356.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water: Soluble.
Specific Gravity/Density: Not available.
Molecular Formula: C7H8O3S.H2O
Molecular Weight: 190.22

Section 10 - STABILITY AND REACTIVITY
? Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Dust generation, moisture, excess heat.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong bases, metals.
Hazardous Decomposition Products:
Carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
? RTECS#:
CAS# 104-15-4: XT6300000 CAS# 6192-52-5: DB7164000 LD50/LC50:
CAS# 104-15-4: Oral, rat: LD50 = 2480 mg/kg.
CAS# 6192-52-5: Oral, mouse: LD50 = 1683 mg/kg; Oral, rat: LD50 = 2570 mg/kg.
Skin absorption LD50 guinea pig: no evidence at 1.0 g/kg.
irritation, guinea pig: Moderate.
pig: Moderate exacerbation.
sensitize any animals tested.
Company) Carcinogenicity:
p-Toluenesulfonic acid anhydrous - Not listed by ACGIH, IARC, or NTP.
p-Toluenesulfonic acid monohydrate - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

Section 12 - ECOLOGICAL INFORMATION
? Ecotoxicity:
Fish: Fathead Minnow: > 100 mg/l; 96 hr; LC50

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

Section 14 - TRANSPORT INFORMATION
?
IATA
Shipping Name: ARYLSULPHONIC ACIDS, SOLID
Hazard Class: 8
UN Number: 2585
Packing Group: III
IMO
Shipping Name: ARYLSULPHONIC ACIDS, SOLID
Hazard Class: 8
UN Number: 2585
Packing Group: III
RID/ADR
Shipping Name: ARYLSULPHONIC ACIDS, SOLID
Hazard Class: 8
UN Number: 2585
Packing group: III

Section 15 - REGULATORY INFORMATION
?
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37 Wear suitable gloves.
WGK (Water Danger/Protection)
CAS# 104-15-4: 1
CAS# 6192-52-5: 1
Canada
CAS# 104-15-4 is listed on Canada's DSL List.
CAS# 104-15-4 is not listed on Canada's Ingredient Disclosure List.
CAS# 6192-52-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 104-15-4 is listed on the TSCA inventory.
CAS# 6192-52-5 is not on the TSCA Inventory because it is a hydrate.
It is considered to be listed if the CAS number for the anhydrous form
is on the inventory (40CFR720.3(u)(2)).


SECTION 16 - ADDITIONAL INFORMATION
N/A