3-丁炔-1-基氯甲酸酯 - CAS号 190774-49-3

物化性质

沸点：

149 °C(lit.)
密度：

1.166 g/mL at 25 °C(lit.)
闪点：

135 °F
保留指数：

851
稳定性/保质期：

避免与水分和强氧化剂接触。

计算性质

辛醇/水分配系数(LogP)：

1.8
重原子数：

8
可旋转键数：

3
环数：

0.0
sp3杂化的碳原子比例：

0.4
拓扑面积：

26.3
氢给体数：

0
氢受体数：

2

安全信息

危险品标志：

C,T
安全说明：

S26,S27,S36/37/39,S45
危险类别码：

R23/24/25,R34
海关编码：

2915900090
危险品运输编号：

UN 3390 6.1/PG 1
储存条件：

密封储存于阴凉、干燥的库房中，并远离热源和火焰。冷藏时温度应保持在2-8℃。

SDS

SDS：f5588f0543dda78d3233a9994c9a7a4b

查看

Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : 3-Butyn-1-yl chloroformate
CAS-No. : 190774-49-3
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

Section 2. HAZARDS IDENTIFICATION
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008 [EU-GHS/CLP]
Acute toxicity, Inhalation (Category 3)
Acute toxicity, Dermal (Category 3)
Acute toxicity, Oral (Category 3)
Skin corrosion (Category 1B)
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Toxic by inhalation, in contact with skin and if swallowed. Causes burns.
Label elements
Labelling according Regulation (EC) No 1272/2008 [CLP]
Pictogram
Signal word Danger
Hazard statement(s)
H301 Toxic if swallowed.
H311 Toxic in contact with skin.
H314 Causes severe skin burns and eye damage.
H331 Toxic if inhaled.
Precautionary statement(s)
P261 Avoid breathing dust/ fume/ gas/ mist/ vapours/ spray.
P280 Wear protective gloves/ protective clothing/ eye protection/ face
protection.
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
P310 Immediately call a POISON CENTER or doctor/ physician.
Supplemental Hazard none
Statements
According to European Directive 67/548/EEC as amended.
Hazard symbol(s)
R-phrase(s)
R23/24/25 Toxic by inhalation, in contact with skin and if swallowed.
R34 Causes burns.
S-phrase(s)
S26 In case of contact with eyes, rinse immediately with plenty of water and
seek medical advice.
S27 Take off immediately all contaminated clothing.
S36/37/39 Wear suitable protective clothing, gloves and eye/face protection.
S45 In case of accident or if you feel unwell, seek medical advice immediately
(show the label where possible).
Other hazards
Lachrymator.

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Formula : C5H5ClO2
Molecular Weight : 132,55 g/mol
Component Concentration
3-Butyn-1-yl chloroformate
CAS-No. 190774-49-3 -

Section 4. FIRST AID MEASURES
Description of first aid measures
General advice
Consult a physician. Show this safety data sheet to the doctor in attendance.
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
In case of skin contact
Take off contaminated clothing and shoes immediately. Wash off with soap and plenty of water. Take
victim immediately to hospital. Consult a physician.
In case of eye contact
Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
If swallowed
Do NOT induce vomiting. Never give anything by mouth to an unconscious person. Rinse mouth with
water. Consult a physician.
Most important symptoms and effects, both acute and delayed
Material is extremely destructive to tissue of the mucous membranes and upper respiratory tract, eyes, and
skin., spasm, inflammation and edema of the larynx, spasm, inflammation and edema of the bronchi,
pneumonitis, pulmonary edema, burning sensation, Cough, wheezing, laryngitis, Shortness of breath,
Headache, Nausea
Indication of any immediate medical attention and special treatment needed
no data available

Section 5. FIREFIGHTING MEASURES
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Carbon oxides, Hydrogen chloride gas
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, protective equipment and emergency procedures
Wear respiratory protection. Avoid breathing vapors, mist or gas. Ensure adequate ventilation. Evacuate
personnel to safe areas.
Environmental precautions
Prevent further leakage or spillage if safe to do so. Do not let product enter drains.
Methods and materials for containment and cleaning up
Soak up with inert absorbent material and dispose of as hazardous waste. Keep in suitable, closed
containers for disposal.
Reference to other sections
For disposal see section 13.

Section 7. HANDLING AND STORAGE
Precautions for safe handling
Avoid contact with skin and eyes. Avoid inhalation of vapour or mist.
Normal measures for preventive fire protection.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place. Containers which are
opened must be carefully resealed and kept upright to prevent leakage.
Recommended storage temperature: 2 - 8 °C
Handle and open container with care.
Specific end use(s)
no data available

Section 8. EXPOSURE CONTROLS/PERSONAL PROTECTION
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Avoid contact with skin, eyes and clothing. Wash hands before breaks and immediately after handling
the product.
Personal protective equipment
Eye/face protection
Tightly fitting safety goggles. Faceshield (8-inch minimum). Use equipment for eye protection
tested and approved under appropriate government standards such as NIOSH (US) or EN
166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
Complete suit protecting against chemicals, The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
Where risk assessment shows air-purifying respirators are appropriate use a full-face respirator
with multi-purpose combination (US) or type ABEK (EN 14387) respirator cartridges as a backup
to engineering controls. If the respirator is the sole means of protection, use a full-face supplied air
respirator. Use respirators and components tested and approved under appropriate government
standards such as NIOSH (US) or CEN (EU).

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Information on basic physical and chemical properties
a) Appearance Form: liquid
Colour: colourless
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing no data available
point
f) Initial boiling point and 149 °C - lit.
boiling range
g) Flash point no data available
h) Evaporation rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower no data available
flammability or
explosive limits
k) Vapour pressure no data available
l) Vapour density no data available
m) Relative density 1,166 g/cm3 at 25 °C
n) Water solubility no data available
o) Partition coefficient: n- no data available
octanol/water
p) Auto-ignition no data available
temperature
q) Decomposition no data available
temperature
r) Viscosity no data available
s) Explosive properties no data available
t) Oxidizing properties no data available
Other safety information
no data available

Section 10. STABILITY AND REACTIVITY
Reactivity
no data available
Chemical stability
no data available
Possibility of hazardous reactions
no data available
Conditions to avoid
Avoid moisture.
Incompatible materials
Strong oxidizing agentsStrong oxidizing agents
Hazardous decomposition products
Other decomposition products - no data available

Section 11. TOXICOLOGICAL INFORMATION
Information on toxicological effects
Acute toxicity
no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitization
no data available
Germ cell mutagenicity
no data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
no data available
Specific target organ toxicity - single exposure
no data available
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Potential health effects
Inhalation
Toxic if inhaled. Material is extremely destructive to the tissue of the
mucous membranes and upper respiratory tract.
Ingestion Toxic if swallowed. Causes burns.
Skin Toxic if absorbed through skin. Causes skin burns.
Eyes
Causes eye burns.
Signs and Symptoms of Exposure
Material is extremely destructive to tissue of the mucous membranes and upper respiratory tract, eyes, and
skin., spasm, inflammation and edema of the larynx, spasm, inflammation and edema of the bronchi,
pneumonitis, pulmonary edema, burning sensation, Cough, wheezing, laryngitis, Shortness of breath,
Headache, Nausea
Additional Information
RTECS: Not available

Section 12. ECOLOGICAL INFORMATION
Toxicity
no data available
Persistence and degradability
no data available
Bioaccumulative potential
no data available
Mobility in soil
no data available
Results of PBT and vPvB assessment
no data available
Other adverse effects
no data available

Section 13. DISPOSAL CONSIDERATIONS
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company. Contact a licensed
professional waste disposal service to dispose of this material.
Contaminated packaging
Dispose of as unused product.

Section 14. TRANSPORT INFORMATION
UN number
ADR/RID: 3489 IMDG: 3489 IATA: 3489
UN proper shipping name
ADR/RID: TOXIC BY INHALATION LIQUID, FLAMMABLE, CORROSIVE, N.O.S. (3-Butyn-1-yl
chloroformate)
IMDG: TOXIC BY INHALATION LIQUID, FLAMMABLE, CORROSIVE, N.O.S. (3-Butyn-1-yl
chloroformate)
IATA: Toxic by inhalation liquid, flammable, corrosive, n.o.s. (3-Butyn-1-yl chloroformate)
Passenger Aircraft: Not permitted for transport
Cargo Aircraft: Not permitted for transport
Special Provisions: “Keep away from heat” label required.
Transport hazard class(es)
ADR/RID: 6.1 (3, 8) IMDG: 6.1 (3, 8) IATA: 6.1 (3, 8)
Packaging group
ADR/RID: I IMDG: I IATA: -
Environmental hazards
ADR/RID: no IMDG Marine Pollutant: no IATA: no
Special precautions for user
no data available

SECTION 15 - REGULATORY INFORMATION
N/A

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

作为反应物：

描述：

3-丁炔-1-基氯甲酸酯在铁粉、氯化铵、三乙胺作用下，以丙醇、二氯甲烷、水为溶剂，反应 2.0h，生成 but-3-yn-1-yl (6-(3-amino-4-methylphenyl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-yl)carbamate

参考文献：

名称：

一个基于活性的探针，针对Bromodomains中的非催化，高度保守的氨基酸残基。

摘要：

含溴结构域的蛋白质是涉及广泛的细胞过程的表观遗传调节剂，从募集转录因子到基因调控的病理破坏和癌症发展。由于已建立了这些乙酰赖氨酸阅读器域的可药性，因此人们努力开发了整个家族中的有效和选择性抑制剂。在这里，我们报告了一种基于小分子方法的发展，该方法通过靶向可变ZA或BC环中的保守赖氨酸和酪氨酸残基来共价修饰重组和内源性含溴结构域的蛋白质。此外，添加报告子标签允许凝胶内可视化和所需溴结构域的下拉。

DOI：

10.1002/anie.201807825
作为产物：

描述：

光气、 3-丁炔-1-醇以甲苯为溶剂，反应 16.0h，生成 3-丁炔-1-基氯甲酸酯

参考文献：

名称：

Synthesis of substituted α-methylene-γ-butyrolactones from chloroformates via palladium catalysed cyclisation–anion capture

摘要：

氯甲酸酯在Pd(0)催化剂存在下与邻近的炔功能团进行环化反应，随后进行阴离子捕获，可以中等至良好产率得到α-亚甲基-γ-丁内酯衍生物。

DOI：

10.1039/b006842j

点击查看最新优质反应信息

文献信息

GPR119 Receptor Agonists

申请人：Erickson Shawn David

公开号：US20090286812A1

公开（公告）日：2009-11-19

Provided herein are compounds of the formula (I): as well as pharmaceutically acceptable salts thereof, wherein the substituents are as those disclosed in the specification. These compounds, and the pharmaceutical compositions containing them, are useful for the treatment of metabolic diseases and disorders such as, for example, type II diabetes mellitus.

提供以下公式(I)的化合物：以及可药用的接受盐，其中取代基如说明书中所披露。这些化合物以及含有它们的药物组合物可用于治疗代谢性疾病和障碍，例如，2型糖尿病。
A macrocyclic coumarin-containing tripeptide via CuAAC chemistry

作者：Sander S. van Berkel、Bas van der Lee、Floris L. van Delft、Floris P. J. T. Rutjes

DOI：10.1039/b906762k

日期：——

A Cu-catalysed macrocyclisation was performed to obtain a macrocyclic coumarin-containing tripeptide for use in thrombin activity measurements.

进行了一项铜催化的环化反应，以获得一种含有香豆素的环状三肽，用于凝血酶活性测定。
Base catalyzed cyclization of N-aryl and N-alkyl-O-propargyl carbamates to 4-alkylidene-2-oxazolidinones

作者：Ramapanicker Ramesh、Yogesh Chandrasekaran、Rajendran Megha、Srinivasan Chandrasekaran

DOI：10.1016/j.tet.2007.06.066

日期：2007.9

The base catalyzed cyclization of N-aryl and N-alkyl-O-propargyl carbamates is studied in detail. The effect of various bases and solvents on the efficacy of this cyclization reaction is analyzed and a new base–solvent system (LiOH in DMF) for effective cyclization of these carbamates is reported. A number of differentially substituted O-propargyl carbamates were cyclized to the corresponding 2-oxazolidinones

详细研究了N-芳基和N-烷基-O-炔丙基氨基甲酸酯的碱催化环化反应。分析了各种碱和溶剂对该环化反应功效的影响，并报道了一种新的碱-溶剂体系（DMF中的LiOH），用于这些氨基甲酸酯的有效环化。在这些条件下，许多差异取代的O-炔丙基氨基甲酸酯被环化为相应的2-恶唑烷酮。此处报道的反应条件温和，在所研究的任何底物中均未观察到副反应。在O的环化过程中，炔丙基碳酸酯基团不受影响-炔丙基氨基甲酸酯基团。由相应的烷基或芳基胺和相应的炔丙基氯甲酸酯制备炔丙基氨基甲酸酯，得到在氮原子上被不同取代的恶唑烷酮。N-芳基-O-炔丙基氨基甲酸酯容易与DOH中的LiOH环化为相应的恶唑烷酮，而N-烷基-O-炔丙基氨基甲酸酯在相同条件下反应缓慢。与未取代的氨基甲酸酯相比，在1位取代的O-丙炔基氨基甲酸酯趋于更快地环化，而在3位取代的那些-环戊烯则慢得多。
A Covalent Approach for Site-Specific RNA Labeling in Mammalian Cells

作者：Fahui Li、Jianshu Dong、Xiaosong Hu、Weimin Gong、Jiasong Li、Jing Shen、Huifang Tian、Jiangyun Wang

DOI：10.1002/anie.201410433

日期：2015.4.7

Advances in RNA research and RNA nanotechnology depend on the ability to manipulate and probe RNA with high precision through chemical approaches, both in vitro and in mammalian cells. However, covalent RNA labeling methods with scope and versatility comparable to those of current protein labeling strategies are underdeveloped. A method is reported for the site‐ and sequence‐specific covalent labeling of RNAs

RNA研究和RNA纳米技术的进步取决于通过化学方法在体外和哺乳动物细胞中高精度操纵和探测RNA的能力。然而，与当前蛋白质标记策略具有可比性和多功能性的共价RNA标记方法尚不完善。据报道一种使用tRNA Ile2对哺乳动物细胞中RNA进行位点和序列特异性共价标记的方法-阿马替丁合成酶（Tias），然后单击化学。解决了Tias与含叠氮化物胍丁胺类似物的复合物的晶体结构，以揭示Tias /底物识别的结构基础。独特的RNA序列特异性和可塑的Tias /底物识别功能可在体外和哺乳动物细胞中将叠氮化物/炔基基团特异性转移至目标RNA分子。随后的点击化学反应有助于靶RNA的通用标记，功能化和可视化。
New 30-substituted derivatives of pentacyclic triterpenes: preparation, biological activity, and molecular docking study

作者：Elwira Chrobak、Ewa Bębenek、Krzysztof Marciniec、Monika Kadela-Tomanek、Szymon Siudak、Małgorzata Latocha、Stanisław Boryczka

DOI：10.1016/j.molstruc.2020.129394

日期：2021.2

activities in vitro against five human cancer cell lines (SNB-19, C-32, SKOV-3, MCF-7, and T47D). The triterpene 14, containing the butyryloxycarbonyl group at the C-30 position, showed the highest cytotoxicity, with IC50 values within the range of 1.24 to 6.03 µM towards applied cancer cells. The ADME study of the betulinines 4-19 were performed by determination of molecular weight (M), hydrogen bond acceptors

摘要制备了一系列 3,28-O,O'-二乙酰桦木素 4-19 的 30-取代衍生物，并评估了其对五种人类癌细胞系（SNB-19、C-32、SKOV-3、 MCF-7 和 T47D）。在 C-30 位置含有丁酰氧羰基的三萜 14 显示出最高的细胞毒性，对应用的癌细胞的 IC50 值在 1.24 至 6.03 µM 的范围内。桦木碱 4-19 的 ADME 研究是通过测定分子量 (M)、氢键受体 (nHBA)、氢键供体 (nHBD)、亲脂性 (cLogP)、可旋转键 (nROTB) 和拓扑极性表面积 ( TPSA）。分子对接用于检查新合成化合物与 Akt1 激酶之间可能的相互作用。

3-丁炔-1-基氯甲酸酯 | 190774-49-3

分子结构分类

物化性质

计算性质

安全信息

SDS

反应信息

文献信息

同类化合物

相关结构分类

热门分子