摩熵化学
数据库官网
小程序
打开微信扫一扫
首页 分子通 化学资讯 化学百科 反应查询 关于我们
请输入关键词

苯并噻唑-2-乙腈 | 56278-50-3

中文名称
苯并噻唑-2-乙腈
中文别名
2-(1,3-苯并噻唑)-2-乙腈;2-苯并噻唑乙腈
英文名称
2-cyanomethylbenzothiazole
英文别名
1,3-benzothiazol-2-ylacetonitrile;benzothiazole-2-acetonitrile;2-(benzo[d]thiazol-2-yl)acetonitrile;2-benzothiazoleacetonitrile;benzothiazol-2-yl acetonitrile;2-cyanomethyl-1,3-benzothiazole;2-(benzothiazol-2-yl)acetonitrile;2-acetonitrile benzothiazole;benzothiazol-2-acetonitrile;2-(1,3-benzothiazol-2-yl)acetonitrile
苯并噻唑-2-乙腈化学式
CAS
56278-50-3
化学式
C9H6N2S
mdl
MFCD00051633
分子量
174.226
InChiKey
ZMZSYUSDGRJZNT-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

物化性质

  • 熔点:
    98-101 °C (lit.)
  • 沸点:
    329.6±25.0 °C(Predicted)
  • 密度:
    1.315±0.06 g/cm3(Predicted)
  • 稳定性/保质期:
    如果按照规格使用和储存,则不会分解,未有已知危险反应。

计算性质

  • 辛醇/水分配系数(LogP):
    2.3
  • 重原子数:
    12
  • 可旋转键数:
    1
  • 环数:
    2.0
  • sp3杂化的碳原子比例:
    0.111
  • 拓扑面积:
    64.9
  • 氢给体数:
    0
  • 氢受体数:
    3

安全信息

  • 危险等级:
    6.1
  • 安全说明:
    S26,S36,S36/37/39
  • 危险品运输编号:
    3439
  • WGK Germany:
    3
  • 海关编码:
    2934999090
  • 危险类别:
    6.1
  • 危险品标志:
    Xn
  • 危险类别码:
    R20/21/22,R36/37/38
  • 包装等级:
    III
  • 危险标志:
    GHS07
  • 危险性描述:
    H302,H312,H315,H319,H332,H335
  • 危险性防范说明:
    P261,P280,P305 + P351 + P338
  • 储存条件:
    请将贮藏器密封存放于阴凉干燥处,并确保工作环境有良好的通风或排气设施。

SDS

SDS:a87456e49d4c84bbf770f916345608d4
查看
Name: Benzothiazol-2-ylacetonitrile Material Safety Data Sheet
Synonym: 2-Cyanomethyl-1,3-benzothiazol
CAS: 56278-50-3
Section 1 - Chemical Product MSDS Name:Benzothiazol-2-ylacetonitrile Material Safety Data Sheet
Synonym:2-Cyanomethyl-1,3-benzothiazol

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
56278-50-3 Benzothiazol-2-ylacetonitrile 97% unlisted
Hazard Symbols: XN
Risk Phrases: 20/21/22 36/37/38

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. Causes respiratory tract irritation.
Chronic:
Not available.

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.
Ingestion:
Get medical aid. Wash mouth out with 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.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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.

Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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# 56278-50-3: Personal Protective Equipment Eyes: Not available.
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: Solid
Color: brown
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 101 - 102 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: C9H6N2S
Molecular Weight: 174

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, reducing agents, strong bases.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 56278-50-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Benzothiazol-2-ylacetonitrile - 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: NITRILES, SOLID, TOXIC, N.O.S.*
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing group: III

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
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 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
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# 56278-50-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 56278-50-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 56278-50-3 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

上下游信息

反应信息

点击查看最新优质反应信息

文献信息

  • Reaction of α-oxoketenes with 2-substituted benzothiazoles and benzimidazoles: synthesis of benzo[4,5]thiazolo[3,2-a]pyridinone and N-(1,3-benzothiazol-2-yl)-3-oxopropanamide derivatives
    作者:Mahboobeh Zahedifar、Hassan Sheibani
    DOI:10.1007/s10593-016-1829-3
    日期:2016.1
    cyclocondensation reactions of α-oxoketenes with 2-substituted benzothiazoles have been investigated. Acyl-substituted Meldrum's acids and 1,3-dioxin-4-one derivatives have been used as starting compounds for preparation of α-oxoketenes, which were used in the cycloaddition reactions with (benzothiazol-2-yl)-acetonitrile and (benzimidazol-2-yl)acetonitrile giving good product yields. Also the reaction of (ch
    已经研究了通过α-氧杂环丁烯与2-取代的苯并噻唑的环缩合反应合成嘧啶酮衍生物的快速简便的方法。酰基取代的麦德鲁姆酸和1,3-二恶英-4-酮衍生物已用作制备α-氧杂环丁烯的起始化合物,它们用于与(苯并噻唑-2-基)-乙腈和(苯并咪唑- 2-基)乙腈提供良好的产物收率。还研究了(氯羰基)苯乙烯酮与2-(1,3-苯并噻唑-2-基)乙腈的反应。
  • Antibacterial activity and mechanism of action of the benzazole acrylonitrile-based compounds: In vitro , spectroscopic, and docking studies
    作者:Shaikha S. AlNeyadi、Alaa A. Salem、Mohammad A. Ghattas、Noor Atatreh、Ibrahim M. Abdou
    DOI:10.1016/j.ejmech.2017.05.010
    日期:2017.8
    A new series of pyrimidine derivatives 5, 9a-d and 12a-d was synthesized by an efficient procedure. The antibacterial activity of the new compounds was studied against four bacterial strains. Compound 5 was found to exhibit the highest potency, with = 1.0 μg/ml, against both Escherichia coli and Pseudomonas aeruginosa when compared with amoxicillin (MIC = 1.0–1.5 μg/mL). Transmission electron microscope
    通过有效的方法合成了一系列新的嘧啶衍生物5、9a-d和12a-d。研究了新化合物对四种细菌菌株的抗菌活性。与阿莫西林相比,发现化合物5对大肠杆菌和铜绿假单胞菌均显示出最高的效价,为1.0μg/ ml (MIC = 1.0–1.5μg/ mL)。透射电子显微镜的结果证实,抗细菌活性是通过细胞壁破裂而发生的。分子建模结果表明化合物5、9a-d和12a-d具有在活性位点不可逆地与青霉素结合蛋白(PBP)Ser62残基结合的潜力,并能够通过抑制β-内酰胺酶克服细菌对阿莫西林的耐药性。对接研究表明,化合物5、9a -d和12a-d通过与Ser70共价结合来抑制β-内酰胺酶。研究了与阿莫西林的协同作用。在这项研究中报道的新合成的化合物值得进一步考虑作为预期的抗菌剂。
  • 2-[1H-Benzimidazol-2(3H)-ylidene]-2-(pyrimidin-2-yl)acetamides and 2-[benzothiazol-2(3H)-ylidene]-2-(pyrimidin-2-yl)acetamides as kinase inhibitors
    申请人:Aurrecoechea Natalia
    公开号:US20100081653A1
    公开(公告)日:2010-04-01
    2-[1H-benzimidazol-2(3H)-ylidene]-2-(pyrimidin-2-yl)acetamides and 2-[benzothiazol-2(3H)-ylidene]-2-(pyrimidin-2-yl)acetamides and their salts are kinase inhibitors, useful in the treatment of cancer.
    2-[1H-苯并咪唑-2(3H)-基]-2-(嘧啶-2-基)乙酰胺和2-[苯并噻唑-2(3H)-基]-2-(嘧啶-2-基)乙酰胺及其盐是激酶抑制剂,在癌症治疗中有用。
  • NOVEL METHINE DYES
    申请人:LANXESS Deutschland Gmbh
    公开号:US20190112486A1
    公开(公告)日:2019-04-18
    The present invention relates to novel methine dyes, methods for the preparation thereof and use thereof for dyeing plastics, especially polyamides, so as to obtain yellow to orange colourings with improved light fastness and improved thermal stability.
    本发明涉及新型甲纶染料,其制备方法和用于染色塑料,特别是聚酰胺,以获得改善光牢度和热稳定性的黄色至橙色着色。
  • Synthesis and characterization of novel 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine (HEPT) and dihydro-alkylthio-benzyloxopyrimidine (S-DABO) analogs containing a benzo[d]thiazol moiety
    作者:N. M. Khalifa、E. S. Nossier、M. A. Al-Omar、A. E. Amr
    DOI:10.1134/s107036321602033x
    日期:2016.2
    A series of novel dihydro-alkylthio-benzyloxopyrimidine (S-DABO) and 1-[(2-hydroxyethoxy) methyl]-6-(phenylthio)thymine (HEPT) analogs bearing a (benzo[d]thiazol-2-yl)methyl moiety at the C6 position of the pyrimidine core have been synthesized. 5-Allyl-6-(benzo[d]thiazol-2-yl)methyl}-2-thiouracil and 5-allyl-6-(benzo-[d]thiazol-2-yl)methyl}uracil were alkylated to give, respectively, S2- and N1-
    一系列带有(苯并[ d ]噻唑-2-基)甲基的新型二氢-烷硫基-苄基氧嘧啶(S-DABO)和1-[((2-羟基乙氧基)甲基] -6-(苯硫基)胸腺嘧啶(HEPT)类似物已经合成了嘧啶核的C 6位上的部分。5-烯丙基-6-(苯并[ d ]噻唑-2-基)甲基} -2-硫尿嘧啶和5-烯丙基-6-(苯并-[ d ]噻唑-2-基)甲基}尿嘧啶被烷基化为分别给出S 2-和N 1-乙氧基甲基和-甲基硫代甲基尿嘧啶衍生物。还通过S 2用溴乙酸甲酯将5-烯丙基-6-[(苯并[ d ]噻唑-2-基)甲基] -2-硫尿嘧啶烷基化,并水解成相应的酸。
查看更多

表征谱图

  • 氢谱
    1HNMR
  • 质谱
    MS
  • 碳谱
    13CNMR
  • 红外
    IR
  • 拉曼
    Raman
hnmr
mass
cnmr
ir
查看更多图谱数据,请前往“摩熵化学”平台
  • 峰位数据
  • 峰位匹配
  • 表征信息
Shift(ppm)
Intensity
查看更多图谱数据,请前往“摩熵化学”平台
Assign
Shift(ppm)
查看更多图谱数据,请前往“摩熵化学”平台
测试频率
样品用量
溶剂
溶剂用量
查看更多图谱数据,请前往“摩熵化学”平台

同类化合物

(1Z)-1-(3-乙基-5-羟基-2(3H)-苯并噻唑基)-2-丙酮 齐拉西酮砜 阳离子蓝NBLH 阳离子荧光黄4GL 锂2-(4-氨基苯基)-5-甲基-1,3-苯并噻唑-7-磺酸酯 铜酸盐(4-),[2-[2-[[2-[3-[[4-氯-6-[乙基[4-[[2-(硫代氧代)乙基]磺酰]苯基]氨基]-1,3,5-三嗪-2-基]氨基]-2-(羟基-kO)-5-硫代苯基]二氮烯基-kN2]苯基甲基]二氮烯基-kN1]-4-硫代苯酸根(6-)-kO]-,(1:4)氢,(SP-4-3)- 铜羟基氟化物 钾2-(4-氨基苯基)-5-甲基-1,3-苯并噻唑-7-磺酸酯 钠3-(2-{(Z)-[3-(3-磺酸丙基)-1,3-苯并噻唑-2(3H)-亚基]甲基}[1]苯并噻吩并[2,3-d][1,3]噻唑-3-鎓-3-基)-1-丙烷磺酸酯 邻氯苯骈噻唑酮 西贝奈迪 螺[3H-1,3-苯并噻唑-2,1'-环戊烷] 螺[3H-1,3-苯并噻唑-2,1'-环己烷] 葡萄属英A 草酸;N-[1-[4-(2-苯基乙基)哌嗪-1-基]丙-2-基]-2-丙-2-基氧基-1,3-苯并噻唑-6-胺 苯酰胺,N-2-苯并噻唑基-4-(苯基甲氧基)- 苯酚,3-[[2-(三苯代甲基)-2H-四唑-5-基]甲基]- 苯胺,N-(3-苯基-2(3H)-苯并噻唑亚基)- 苯碳杂氧杂脒,N-1,2-苯并异噻唑-3-基- 苯甲基2-甲基哌啶-1,2-二羧酸酯 苯并噻唑正离子,2-[3-(1,3-二氢-1,3,3-三甲基-2H-吲哚-2-亚基)-1-丙烯-1-基]-3-乙基-,碘化(1:1) 苯并噻唑正离子,2-[(2-乙氧基-2-羰基乙基)硫代]-3-甲基-,溴化 苯并噻唑啉 苯并噻唑-d4 苯并噻唑-6-腈 苯并噻唑-5-羧酸 苯并噻唑-5-硼酸频哪醇酯 苯并噻唑-4-醛 苯并噻唑-4-乙酸 苯并噻唑-2-磺酸钠 苯并噻唑-2-磺酸 苯并噻唑-2-磺酰氟 苯并噻唑-2-甲醛 苯并噻唑-2-甲酸 苯并噻唑-2-甲基甲胺 苯并噻唑-2-基磺酰氯 苯并噻唑-2-基叠氮化物 苯并噻唑-2-基-邻甲苯-胺 苯并噻唑-2-基-己基-胺 苯并噻唑-2-基-(4-氯-苯基)-胺 苯并噻唑-2-基-(4-氟-苯基)-胺 苯并噻唑-2-基-(4-乙氧基-苯基)-胺 苯并噻唑-2-基-(2-甲氧基-苯基)-胺 苯并噻唑-2-基-(2,6-二甲基-苯基)-胺 苯并噻唑-2-基(对甲苯基)甲醇 苯并噻唑-2-乙酸甲酯 苯并噻唑-2-乙腈 苯并噻唑-2(3H)-酮N2-[1-(吡啶-4-基)乙亚基]腙 苯并噻唑-2 - 丙基 苯并噻唑,6-(3-乙基-2-三氮烯基)-2-甲基-(8CI)