3-乙基-2-甲基苯并唑对甲基苯磺酸酯 | 14933-76-7
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物化性质
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计算性质
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ADMET
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安全信息
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SDS
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制备方法与用途
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上下游信息
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文献信息
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表征谱图
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同类化合物
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相关功能分类
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相关结构分类
物化性质
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熔点：155 °C
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密度：1.2505 (rough estimate)
计算性质
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辛醇/水分配系数(LogP)：3.42
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重原子数：23
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可旋转键数：1
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环数：3.0
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sp3杂化的碳原子比例：0.24
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拓扑面积：97.7
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氢给体数：0
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氢受体数：4
安全信息
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危险品标志：C
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安全说明：S26,S28A
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危险类别码：R34
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海关编码：2934999090
SDS
| Name: | 3-Ethyl-2-Methylbenzothiazolinium P-Toluenesulfonate (Pract) 98% Material Safety Data Sheet |
| Synonym: | |
| CAS: | 14933-76-7 |
Synonym:
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
| CAS# | Chemical Name | content | EINECS# |
| 14933-76-7 | Benzothiazolium, 3-Ethyl-2-Methyl-, Sa | 239-007-0 |
Risk Phrases: 34
Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Causes burns.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea.
Inhalation:
Dust is irritating to the respiratory tract. May cause respiratory tract irritation.
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 immediately.
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.
Extinguishing Media:
Use agent most appropriate to extinguish fire. 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. 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:
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# 14933-76-7: 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: Powder
Color: yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 155 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C17H19NO3S2
Molecular Weight: 349.46
Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of sulfur, irritating and toxic fumes and gases, carbon dioxide, nickel oxide.
Hazardous Polymerization: Will not occur.
Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 14933-76-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Benzothiazolium, 3-Ethyl-2-Methyl-, Salt with 4-Methylbenzene - 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: CORROSIVE SOLID, N.O.S.*
Hazard Class: 8
UN Number: 1759
Packing Group: II
IMO
Shipping Name: CORROSIVE SOLID, N.O.S.
Hazard Class: 8
UN Number: 1759
Packing Group: II
RID/ADR
Shipping Name: CORROSIVE SOLID, N.O.S.
Hazard Class: 8
UN Number: 1759
Packing group: II
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 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
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# 14933-76-7: No information available.
Canada
CAS# 14933-76-7 is listed on Canada's NDSL List.
CAS# 14933-76-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 14933-76-7 is listed on the TSCA inventory.
SECTION 16 - ADDITIONAL INFORMATION
N/A
反应信息
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作为反应物：描述：3-乙基-2-甲基苯并唑对甲基苯磺酸酯 在 硫酸 作用下， 以 乙醚 为溶剂， 反应 4.0h， 以95.3%的产率得到3-ethyl-2-methyl-benzothiazolium-6-sulfonate参考文献：名称：[EN] DYES FOR LABELLING MOLECULAR LIGANDS
[FR] COLORANTS POUR LE MARQUAGE DE LIGANDS MOLÉCULAIRES摘要：氰染料具有改善的荧光强度和光稳定性。公开号：WO2013041117A1 -
作为产物：描述：参考文献：名称：Photophysics of Cyanine Dyes on Surfaces: Laser-Induced Photoisomer Emission of 3,3'-Dialkylthiacarbocyanines Adsorbed on Microcrystalline Cellulose摘要：三种硫代碳青霉素染料，3,3'-二甲基硫代碳青霉素碘化物（DMTCC），3,3'-二乙基硫代碳青霉素碘化物（DETCC）和3,3'-二丙基硫代碳青霉素碘化物（DPTCC）在微晶纤维素上的光物理学研究，浓度范围为5.0·10-4至10.0 μmol g-1。使用基态漫反射吸收技术，仅检测到所有探针的H聚集物形成。形成的聚集物量取决于样品的水合度，始终随着样品干燥而减少。所有吸附染料的荧光量子产率比在非粘性溶剂中观察到的高一个数量级，DMTCC为0.98，DETCC为0.96，DPTCC为0.63。记录了激光诱导的荧光发射（使用增强电荷耦合器件检测系统），作为激光功率的函数，结果显示对于受高激光强度照射的干燥浓缩样品，检测到了第二个荧光发射带（相对于单体发射的巴托克移位）。这种发射显示对激光功率的超线性依赖。这里检测到的新发射来自通过单体的荧光异构体形成的，通过双光子吸收过程。DOI：10.1135/cccc19990459
文献信息
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Agent and method for oxidative coloring of keratin fibers申请人：Pasquier Cecile公开号：US20070067927A1公开（公告）日：2007-03-29The object of the present invention is a ready-to-use agent for coloring keratin fibers containing (i) at least one heterocyclic hydrazone derivative of formula (I), (ii) at least one aromatic enamine of formula (IIa) or an acid addition compound thereof (IIb) and (iii) at least one oxidant, a multicomponent kit and a method for coloring keratin fibers by use of said agent.本发明的对象是一种用于着色角蛋白纤维的即用剂，包含（i）至少一种式（I）的杂环腙衍生物，（ii）至少一种式（IIa）的芳香胺或其酸加合物（IIb），以及（iii）至少一种氧化剂，以及通过使用该剂着色角蛋白纤维的多组分套件和方法。
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Synthesis of three classes of rhodacyanine dyes and evaluation of their in vitro and in vivo antimalarial activity作者：Khanitha Pudhom、Kazuki Kasai、Hiroki Terauchi、Hiroshi Inoue、Marcel Kaiser、Reto Brun、Masataka Ihara、Kiyosei TakasuDOI：10.1016/j.bmc.2006.08.035日期：2006.120]-rhodacyanines, were synthesized and their in vitro antimalarial activities against Plasmodium falciparum K1 (chloroquine-resistant strain) as well as their in vivo activities against P. berghei in mice were determined. The novel [0,0,0]-rhodacynines, 3e and 3h, possessing a benzothiazole moiety, were shown to have highly promising antimalarial activities in vivo. Moreover, the [0,0,0]-rhodacyanines were found合成了三类罗丹菁染料[0,0]-，[1,0]-和[0,0,0]-罗丹菁的选定成员，它们对恶性疟原虫K1具有体外抗疟活性（对氯喹有抗性）确定了它们在小鼠中的抗性以及它们对伯氏疟原虫的体内活性。具有苯并噻唑部分的新型[0,0,0]-罗丹嘧啶3e和3h已显示出在体内具有非常有前途的抗疟活性。此外，发现[0,0,0]-罗丹菁是口服生物利用度的。
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Quaternary salts and method of preparation申请人：EASTMAN KODAK CO公开号：US02756227A1公开（公告）日：1956-07-24
The invention comprises compounds of the formula <;FORM:0774780/IV(b)/1>; or of the formula <;FORM:0774780/IV(b)/2>; wherein R is an alkyl, substituted alkyl, aralkyl or alkenyl group, R1 is a phenanthryl, naphthyl or a 2-thienyl group, R2 is a hydrogen atom or a methyl group, R3 is a hydrogen atom or an alkyl, substituted alkyl, aralkyl, phenyl or substituted phenyl or furyl group, X is an anion and Z represents the non-metallic atoms to complete a heterocylic nucleus of the thiazole, benzthiazole, naphthathiazole benzoxazole, naphthoxazole, benzselenazole napthaselenazole or thiazoline series, which nuclei may be substituted, e.g. by alkyl, aryl, thienyl, halogen, hydroxy or alkoxy atoms or groups ; it also comprises the process for the preparation of the above compounds and also the broader class of compounds of the formula I wherein R1 may be any carbocyclic aromatic group or thienyl group, wherein a compound of the formula <;FORM:0774780/IV(b)/3>; is condensed with a ketone of the formula or <;FORM:0774780/IV(b)/4>; The quaternary salt of the formula III may be formed in situ by using the free base together with a compound of the formula R-X. In the above general formul R may suitably be a saturated alkyl group of 1-4 carbon atoms or a b -hydroxyethyl, carboxymethyl, carbethoxymethyl, methoxyethyl, benzyl or allyl group ; X may suitably be a chloride, bromide, iodide, perchlorate, thiocyanate, acetate, methylsulphate, ethylsulphate, benzenesulphonate or toluenesulphonate anion ; Z may suitably be the atoms necessary to complete a thiazole, benzthiazole, naphthathiazole, benzoxazole, naphthoxazole, benzselenazole, naphthaselenazole or thiazoline ring which may be substituted for example by methyl, phenyl, chlorine, bromine, iodine, methoxy, hydroxy, methylenedioxy or ethoxy atoms or groups ; R1 may suitably be a phenyl, tolyl, chlorophenyl, hydroxyphenyl, methoxyphenyl, naphthyl, di-methylphenyl, p - dimethylaminophenyl, p - diethylaminophenyl, 9 - phenanthryl or 2 - thienyl group and R3 may suitably be a saturated alkyl group of 1-4 carbon atoms or a benzyl, phenyl, tolyl, b -methoxyphenyl or furyl group. Suitable ketones of the formul IV and V are 1-acetonaphthone, acetophenone, isophorone, methyl - 2 - thienylketone, p - dimethylamino-acetophenone, 9 - acetylphenanthnene, 3 : 5 - dimethyl - 2 - cyclohexene - 1 - one, 5 - ethyl - 3 - methyl - 2 - cyclohexene - 1 - one, 5 - furyl 3 - methyl - 2 - cyclohexene - 1 - one and 3 - methyl - 5 - phenyl - 2 - cyclohexene - 1 - one. In examples there are prepared by the above process, (1) 3 - ethyl - 2 - (2 - a - naphthylpropenyl) benzthiazolium iodide ; (2) 3-ethyl-2 - (2 - phenyl)propenyl - benzthiazolium - p - toluene sulphonate ; (3) 3 - ethyl - 2 - (1 : 5 : 5-trimethyl - 3 - cyclohexenylidene) methylbenzthiazolium iodide ; (4) 3 - ethyl - 2 - (2 - (2 - thienyl) propenyl) benzthiazolium p - toluene-sulphonate ; (5) 1-ethyl-2-(2-(2-thienyl) propenyl) naphtha [1 : 2] - thiazolium iodide ; (6) 3 - ethyl - 2 - (2 - (p - dimethylaminophenyl) propenyl) benzthiazolium iodide ; (7) 3 - ethyl-2 - [2 - (2 : 5 - dimethylphenyl) propenyl) benzthiazolium iodide ; (8) 3 - ethyl - 2 - (2 - (9 - phenanthryl) propenyl) benzthiazolium iodide ; (9) 1 - ethyl - 2 - (2 - p - hydroxyphenyl) propenyl - naphtha [1 : 2] - thiazolium iodide ; (10) 1 - methyl - 2 - (2 - (1 - naphthyl) propenyl) naphtha [1 : 2] - thiazolium iodide ; (11) 5 - chloro - 3 - ethyl - 2 - (1 : 5 : 5 - trimethyl - 3 - cyclohexenylidene) - methylbenzthiazolium p - toluene sulphonate ; (12) 3-ethyl-2-(1 : 5 : 5-trimethyl - 3 - cyclohexenylidene) - methylbenzoxazolium iodide ; (13) 3-ethyl-2-(1 : 5 : 5-trimethyl - 3 - cyclohexenylidene) methyl benzselenazolium iodide ; (14) 2-(1 : 5-dimethyl-3-cyclohexenylidene) methyl - 3 - ethyl - benzthiazolium iodide ; (15) 1-ethyl-2-(1 : 5 : 5-trimethyl - 3 - cyclohexenylidene) methyl naphtha [1 : 2] - thiazolium iodide and (16) 3-ethyl - 2 - (1 : 5 : 5 - trimethylcyclohexenylidene) methylnaphtha : [2 : 1] - thiazolium iodide. Specifications 344,409 [Group IV], 637,039, 669,174 and 774,779 [all in Group IV (c), are referred to.
该发明包括以下公式的化合物：<;FORM:0774780/IV(b)/1>; 或以下公式的化合物：<;FORM:0774780/IV(b)/2>; 其中R是烷基，取代烷基，芳基烷基或烯基，R1是苯并芘基，萘基或2-噻吩基，R2是氢原子或甲基基团，R3是氢原子或烷基，取代烷基，芳基烷基，苯基或取代苯基或呋喃基，X是阴离子，Z代表非金属原子，完成噻唑，苯噻唑，萘噻唑，苯并噁唑，萘噁唑，苯硒唑，萘硒唑或噻唑啉系列的杂环核。这些核可能被取代，例如通过烷基，芳基，噻吩基，卤素，羟基或烷氧基原子或基团取代；它还包括制备上述化合物的过程，以及公式I的更广泛类化合物，其中R1可以是任何碳环芳基或噻吩基，其中公式<;FORM:0774780/IV(b)/3>;与公式酮缩合或<;FORM:0774780/IV(b)/4>;。公式III的季铵盐可以通过使用自由碱与公式R-X的化合物一起原位形成。在上述一般公式中，R可以适当地是碳原子数为1-4的饱和烷基基团或b-羟乙基，羧甲基，羧乙氧基甲基，甲氧基乙基，苄基或烯丙基；X可以适当地是氯化物，溴化物，碘化物，高氯酸盐，硫氰酸盐，乙酸盐，甲基硫酸盐，乙基硫酸盐，苯磺酸盐或甲苯磺酸盐阴离子；Z可以适当地是完成噻唑，苯噻唑，萘噻唑，苯并噁唑，萘噁唑，苯硒唑，萘硒唑或噻唑啉环所需的原子，例如，可以被甲基，苯基，氯，溴，碘，甲氧基，羟基，亚甲二氧基或乙氧基原子或基团取代；R1可以适当地是苯基，甲苯基，氯苯基，羟基苯基，甲氧基苯基，萘基，二甲基苯基，p-二甲氨基苯基，p-二乙氨基苯基，9-苯并芘基或2-噻吩基，R3可以适当地是碳原子数为1-4的饱和烷基基团或苄基，苯基，甲苯基，b-甲氧基苯基或呋喃基。公式IV和V的适当酮包括1-乙酰基萘酮，苯乙酮，异戊酮，甲基-2-噻吩酮，p-二甲胺基苯乙酮，9-乙酰基苯并芘烯，3:5-二甲基-2-环己烯-1-酮，5-乙基-3-甲基-2-环己烯-1-酮，5-呋喃基3-甲基-2-环己烯-1-酮和3-甲基-5-苯基-2-环己烯-1-酮。在示例中，通过上述方法制备了以下化合物：（1）3-乙基-2-（2-α-萘基丙烯基）苯并噻唑碘化物；（2）3-乙基-2-（2-苯基丙烯基）苯并噻唑-p-甲苯磺酸盐；（3）3-乙基-2-（1:5:5-三甲基-3-环己烯基）甲基苯并噻唑碘化物；（4）3-乙基-2-（2-（2-噻吩基）丙烯基）苯并噻唑-p-甲苯磺酸盐；（5）1-乙基-2-（2-（2-噻吩基）丙烯基）萘[1:2]-噻唑碘化物；（6）3-乙基-2-（2-（p-二甲胺基苯基）丙烯基）苯并噻唑碘化物；（7）3-乙基-2-（2-（2:5-二甲基苯基）丙烯基）苯并噻唑碘化物；（8）3-乙基-2-（2-（9-苯并芘基）丙烯基）苯并噻唑碘化物；（9）1-乙基-2-（2-p-羟基苯基）丙烯基-萘[1:2]-噻唑碘化物；（10）1-甲基-2-（2-（1-萘基）丙烯基）萘[1:2]-噻唑碘化物；（11）5-氯-3-乙基-2-（1:5:5-三甲基-3-环己烯基）-甲基苯并噻唑-p-甲苯磺酸盐；（12）3-乙基-2-（1:5:5-三甲基-3-环己烯基）-甲基苯并噁唑碘化物；（13）3-乙基-2-（1:5:5-三甲基-3-环己烯基）甲基苯硒唑碘化物；（14）2-（1:5-二甲基-3-环己烯基）甲基-3-乙基-苯并噻唑碘化物；（15）1-乙基-2-（1:5:5-三甲基-3-环己烯基）甲基萘[1:2]-噻唑碘化物和（16）3-乙基-2-（1:5:5-三甲基环己烯基）甲基萘[2:1]-噻唑碘化物。规格344,409 [IV组]，637,039，669,174和774,779 [全部在IV组（c）]。 -
New hexamethine indothia-cyanines: Synthesis and photophysical properties as well as both antitumor activity and imaging作者：Wenting Deng、Lanying Wang、Yunxia Wang、Junlong Zhao、Hongliang JiaDOI：10.1016/j.dyepig.2021.109182日期：2021.4further studied for its antitumor activity in mice. The in vivo result indicated that D1 could significantly inhibit the growth of breast tumors from tumor-bearing mice, and had no effect on the normal functions of the vital organs in vivo. In addition, D1 could stain MCF-7 cells and emitted bright red fluorescence, being a potential functional agent with both imaging and antitumor activity.通过使用异佛尔酮将苯并噻唑或萘并噻唑与吲哚单元集成在一起，成功合成了六种新的六甲胺异硫氰酸菁。这些花青显示出强的吸收和具有大的斯托克斯位移的近红外荧光，并显示出优异的稳定性。并且它们已作为体外抗人乳腺癌细胞（MCF-7）的新型抗癌药进行了测试，并且靛蓝花菁D1可以有效降低MCF-7的活力，并且对正常的人类永生化表皮细胞（Hacat）无毒性。花青D1在小鼠中的抗肿瘤活性得到了进一步研究。该体内结果表明，D1可以显着抑制荷瘤小鼠乳腺肿瘤的生长，并且对体内重要器官的正常功能没有影响。此外，D1可以染色MCF-7细胞并发出鲜红色的荧光，是具有成像和抗肿瘤活性的潜在功能剂。
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HAIR TREATMENT PRODUCTS COMPRISING POLYMERS申请人：Schulze zur Wiesche Erik公开号：US20090304620A1公开（公告）日：2009-12-10The invention relates to hair treatment products, comprising at least one copolymer made of 0.1 to 50% (in relation to the total number of monomers in the copolymer) monomers of the formula (I), wherein the unknowns are defined as in claim 1 , and A2) are monomers from the group of acrylic acid, methacrylic acid and the like, and—optionally non-ionic monomers from the group of acrylamide, vinyl alcohol, and the like, wherein the monomers A2 and A3 together represent 50 to 99.9% (in relation to the total number of monomers in the copolymer) of the copolymer, at least one silicon and at least one selected care product, wherein the products result in advantageous effects for skin and hair.该发明涉及头发护理产品，包括至少一种由0.1至50%（相对于共聚物中单体总数的比例）的公式（I）的单体制成的共聚物，其中未知数的定义如权利要求1中定义的，以及A2）是来自丙烯酸、甲基丙烯酸等单体组的单体，以及——可选的非离子单体，来自丙烯酰胺、乙烯醇等单体组，其中单体A2和A3共同代表共聚物中50至99.9%（相对于共聚物中单体总数的比例）的单体，至少含有一种硅和至少一种选定的护理产品，其中这些产品对皮肤和头发具有有利效果。
同类化合物
公众号
