乙酰氯-1-13C - CAS号 1520-57-6

物化性质

熔点：

-112 °C (lit.)
沸点：

52 °C (lit.)
密度：

1.118 g/mL at 25 °C
蒸气密度：

2.7 (vs air)
闪点：

40 °F
稳定性/保质期：

常温常压下稳定。

计算性质

辛醇/水分配系数(LogP)：

0.8
重原子数：

4
可旋转键数：

0
环数：

0.0
sp3杂化的碳原子比例：

0.5
拓扑面积：

17.1
氢给体数：

0
氢受体数：

1

安全信息

危险品标志：

F,C
安全说明：

S16,S23,S45,S9
危险类别码：

R11
WGK Germany：

3
危险品运输编号：

UN 1717 3/PG 2
储存条件：

常温、避光、存放在通风干燥处。

SDS

SDS：9e7e82bc941a3b021a4ce11ee1bb7f05

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : Acetyl chloride-1-13C
REACH No. : A registration number is not available for this substance as the substance
or its uses are exempted from registration, the annual tonnage does not
require a registration or the registration is envisaged for a later
registration deadline.
CAS-No. : 1520-57-6
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
Flammable liquids (Category 2), H225
Skin corrosion (Category 1B), H314
For the full text of the H-Statements mentioned in this Section, see Section 16.
Classification according to EU Directives 67/548/EEC or 1999/45/EC
F Highly flammable R11
R14
C Corrosive R34
For the full text of the R-phrases mentioned in this Section, see Section 16.
Label elements
Labelling according Regulation (EC) No 1272/2008
Pictogram
Signal word Danger
Hazard statement(s)
H225 Highly flammable liquid and vapour.
H314 Causes severe skin burns and eye damage.
Precautionary statement(s)
P210 Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
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 information (EU)
EUH014 Reacts violently with water.
Other hazards
Lachrymator.

SECTION 3: Composition/information on ingredients
Substances
Formula : 13CCH3ClO
Molecular Weight : 79,49 g/mol
CAS-No. : 1520-57-6
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
Acetyl chloride-1-13C
CAS-No. 1520-57-6 Flam. Liq. 2; Acute Tox. 4; <= 100 %
Skin Corr. 1B; H225, H302,
H314, EUH014
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
Acetyl chloride-1-13C
CAS-No. 1520-57-6 F, C, R11 - R14 - R34 <= 100 %
For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

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. 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
The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
section 11
Indication of any immediate medical attention and special treatment needed
no data available

SECTION 5: Firefighting measures
Extinguishing media
Suitable extinguishing media
Dry powder
Special hazards arising from the substance or mixture
Carbon oxides
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
Use personal protective equipment. Avoid breathing vapours, mist or gas. Ensure adequate ventilation.
Remove all sources of ignition. Evacuate personnel to safe areas. Beware of vapours accumulating to
form explosive concentrations. Vapours can accumulate in low areas.
For personal protection see section 8.
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
Contain spillage, and then collect with an electrically protected vacuum cleaner or by wet-brushing and
place in container for disposal according to local regulations (see section 13). Do not flush with water.
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.
Keep away from sources of ignition - No smoking.Take measures to prevent the build up of electrostatic
charge.
For precautions see section 2.2.
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.
Never allow product to get in contact with water during storage.
Recommended storage temperature: 2 - 8 °C
Hydrolyses readily. Handle and store under inert gas.
Specific end use(s)
Apart from the uses mentioned in section 1.2 no other specific uses are stipulated

SECTION 8: Exposure controls/personal protection
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
at the end of workday.
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.
Splash contact
Material: butyl-rubber
Minimum layer thickness: 0,3 mm
Break through time: 60 min
Material tested:Butoject® (KCL 897 / Z677647, Size M)
data source: KCL GmbH, D-36124 Eichenzell, phone +49 (0)6659 87300, test method: EN374
If used in solution, or mixed with other substances, and under conditions which differ from EN 374,
contact the supplier of the CE approved gloves. This recommendation is advisory only and must
be evaluated by an industrial hygienist and safety officer familiar with the specific situation of
anticipated use by our customers. It should not be construed as offering an approval for any
specific use scenario.
Body Protection
Complete suit protecting against chemicals, Flame retardant antistatic protective clothing, 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 AXBEK (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).
Control of environmental exposure
Prevent further leakage or spillage if safe to do so. Do not let product enter drains.

SECTION 9: Physical and chemical properties
Information on basic physical and chemical properties
a) Appearance Form: liquid
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing Melting point/range: -112 °C - lit.
point
f) Initial boiling point and 52 °C - lit.
boiling range
g) Flash point no data available
h) Evapouration 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 1,118 g/mL 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
Stable under recommended storage conditions.
Possibility of hazardous reactions
Reacts violently with water.
Conditions to avoid
Heat, flames and sparks. Extremes of temperature and direct sunlight. Exposure to moisture.
Incompatible materials
Strong acids, Incompatible with strong bases and oxidizing agents., Water, Alcohols
Hazardous decomposition products
Other decomposition products - no data available
In the event of fire: see section 5

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 sensitisation
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
Additional Information
RTECS: Not available
burning sensation, Cough, wheezing, laryngitis, Shortness of breath, spasm, inflammation and edema of
the larynx, spasm, inflammation and edema of the bronchi, pneumonitis, pulmonary edema, Material is
extremely destructive to tissue of the mucous membranes and upper respiratory tract, eyes, and skin.

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
PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
Other adverse effects
no data available

SECTION 13: Disposal considerations
Waste treatment methods
Product
Burn in a chemical incinerator equipped with an afterburner and scrubber but exert extra care in igniting
as this material is highly flammable. Offer surplus and non-recyclable solutions to a licensed disposal
company.
Contaminated packaging
Dispose of as unused product.

SECTION 14: Transport information
UN number
ADR/RID: 1717 IMDG: 1717 IATA: 1717
UN proper shipping name
ADR/RID: ACETYL CHLORIDE
IMDG: ACETYL CHLORIDE
IATA: Acetyl chloride
Transport hazard class(es)
ADR/RID: 3 (8) IMDG: 3 (8) IATA: 3 (8)
Packaging group
ADR/RID: II IMDG: II IATA: II
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：

乙酰氯-1-13C 在 reducing agent 作用下，生成乙醇-1-13C

参考文献：

名称：

Geletneky, Christian; Foersterling, Frank-Holger; Bock, Willi, Chemische Berichte, 1993, vol. 126, # 11, p. 2397 - 2402

摘要：

DOI：
作为产物：

描述：

乙酸钠-1-13C 在邻苯二甲酰氯作用下，生成乙酰氯-1-13C

参考文献：

名称：

蛋白质中丝氨酸和苏氨酸残基的羟基的氢交换研究和使用带有极性侧链基团的 NOE 限制的结构精修

摘要：

我们最近开发了新的 NMR 方法，用于监测蛋白质中酪氨酸羟基 (Tyr-OH) 和半胱氨酸巯基 (Cys-SH) 基团的氢交换率。这些方法有助于鉴定蛋白质中缓慢交换的极性侧链质子，这些质子是蛋白质结构改进的 NOE 限制的来源。在这里，我们扩展了监测 18.2 kDa 蛋白质 EPPIb 中丝氨酸 (Ser) 和苏氨酸 (Thr) 残基的 OH 基团的氢交换率的方法，从而证明了 NOE 限制与缓慢交换 OH 质子的有用性细化蛋白质结构。对于含有 Ser 的蛋白质，通过监测 H(2)O/D(2)O (1:1) 混合物中的 (13)C(β)-NMR 信号，可以很容易地识别出缓慢交换的 Ser/Thr-OH 基团/Thr 残基与 (13)C，(2) H-双标记在其 β 碳上。在这种情况下，质子化和氘化同位素之间的 OH 基团处于平衡状态，当它们的交换速率慢于同位素位移效应的时间尺度时，这两种物质的

DOI：

10.1021/ja206799v

点击查看最新优质反应信息

文献信息

Dess–Martin periodinane oxidative rearrangement for preparation of α-keto thioesters

作者：Randy Sanichar、Ciaran Carroll、Ryan Kimmis、Bela Reiz、John C. Vederas

DOI：10.1039/c7ob02959d

日期：——

Dess–Martin Periodinane (DMP) mediated oxidative rearrangement reaction was uncovered. The reaction proceeds via oxidation of a β-hydroxy thioester to a β-keto thioester, followed by an α-hydroxylation and then further oxidation to form a vicinal thioester tricarbonyl. This product then rearranges, extruding CO2, to form an α-keto product. The mechanism of the rearrangement was elucidated using 13C labelling

发现了由Dess-Martin高碘烷（DMP）介导的氧化重排反应。该反应通过将β-羟基硫代酯氧化为β-酮硫代酯，然后进行α-羟基化，然后进一步氧化以形成邻位硫代酯三羰基来进行。然后该产物重排，挤出CO 2，形成α-酮产物。使用13 C标记和中间体以及反应产物的分析阐明了重排的机理。这种有效的方法使得易于制备α-酮硫酯，α-酮硫酯是药学上重要的杂环支架例如喹喔啉酮的合成中的潜在中间体。
Low-temperature photooxygenation of coelenterate luciferin analog synthesis and proof of 1,2-dioxetanone as luminescence intermediate

作者：Ken Usami、Minoru Isobe

DOI：10.1016/0040-4020(96)00699-0

日期：1996.9

13C-enriched coelenterate luciferin analogs were photooxygenated at −78°C to form two peroxidic products as luminescent intermediates. Structures of these unstable intermediates were deduced by means of 13C NMR spectra at low temperatures using substrates enriched at three sites by 13C. Photooxygenation in a mixture of CF3CD2OD and CD3OD as highly protic solvents afforded the dioxetanone and 2-hydroperoxide. These

在2-位具有叔丁基的腔肠荧光素类似物适合在各种条件下进行化学发光研究。在低温（-78°C）下对类似物进行光氧化可得到发光中间体，该发光中间体通过用PPh 3还原而被证明是过氧化物，从而导致发光能力下降。为了通过13 C NMR阐明这些积累的发光中间体的结构，在3,7-二氢咪唑并[1,2-a]吡嗪-3-酮的2、3和5位合成了三个13 C富集的类似物。骨架具有99％的富集和位点特异性。这13个将富C的腔肠荧光素类似物在-78°C进行光氧化，以形成两种过氧化物产物，作为发光中间体。这些不稳定的中间体的结构用的手段推断13 C NMR光谱在使用在三个位点被富集的底物低的温度13 ℃。在光氧化CF的混合物3 CD 2 OD和CD 3 OD为高度的质子溶剂，得到dioxetanone和2 -氢过氧化物。在含有酸或碱的二甘醇二甲醚（DGM）中稀释到10 -5 M后，这两种过氧化物在不同的温度下分别在400
Anion-Initiated Trifluoromethylation by TMSCF<sub>3</sub>: Deconvolution of the Siliconate–Carbanion Dichotomy by Stopped-Flow NMR/IR

作者：Craig P. Johnston、Thomas H. West、Ruth E. Dooley、Marc Reid、Ariana B. Jones、Edward J. King、Andrew G. Leach、Guy C. Lloyd-Jones

DOI：10.1021/jacs.8b06777

日期：2018.9.5

suppliers, also affect the kinetics. Some reactions are complete in milliseconds, others take hours, and others stall before completion. Despite these differences, a general mechanism has been elucidated in which the product alkoxide and CF3– anion act as chain carriers in an anionic chain reaction. Silyl enol ether generation competes with 1,2-addition and involves protonation of CF3– by the α-C–H of the

由 M+X–（<0.004 至 10 mol%）引发的 CF3 从 R3SiCF3（R = Me、Et、iPr）转移到酮和醛的机制已通过动力学分析进行了研究（可变比率停止） -flow NMR 和 IR）、13C/2H KIE、LFER、添加配体（18-c-6、crypt-222）以及密度泛函理论计算。动力学、反应级数和选择性随试剂 (R3SiCF3) 和引发剂 (M+X–) 的不同而有很大差异。 R3SiCF3 试剂中存在的微量外源抑制剂（批次和供应商之间的比例和特性差异很大）也会影响动力学。有些反应在几毫秒内完成，有些反应需要几个小时，还有一些反应在完成之前就停止了。尽管存在这些差异，但一般机制已被阐明，其中产物醇盐和CF3-阴离子在阴离子链式反应中充当链载体。甲硅烷基烯醇醚的生成与 1,2-加成竞争，并涉及通过酮的 α-C-H 和烯醇的 OH 使 CF3– 质子化。 R3SiCF3
Conformational characteristics and configurational properties of poly(ethylene succinate) and poly(butylene succinate) and structure–property–function relationships of representative biodegradable polyesters

作者：Yuji Sasanuma、Yuta Nonaka、Yuki Yamaguchi

DOI：10.1016/j.polymer.2014.11.003

日期：2015.1

Conformational characteristics and configurational properties of synthetic biodegradable polyesters, poly(ethylene succinate) and poly(butylene succinate), have been investigated by NMR experiments and molecular orbital calculations on their model compounds and the rotational isomeric state calculations for the two aliphatic polyesters. The results have been related to their crystal structures and

合成的可生物降解聚酯，聚（琥珀酸乙烯酯）和聚（丁二酸琥珀酸丁酯）的构象特征和构型特性，已通过NMR实验和分子轨道计算对其模型化合物和两种脂肪族聚酯的旋转异构态进行了研究。结果与它们的晶体结构和热性能有关，并且与先前获得的聚（R）-3-羟基丁酸酯和聚乳酸进行了比较，以阐明代表性的可生物降解聚酯的结构-性质关系。此外，就其构象特征和与解聚酶的相互作用而言，已经令人满意地解释了对四种聚酯的降解酶的选择性亲和力。
Light-Driven Intermolecular Charge Transfer Induced Reactivity of Ethynylbenziodoxol(on)e and Phenols

作者：Bin Liu、Chern-Hooi Lim、Garret M. Miyake

DOI：10.1021/jacs.8b05870

日期：2018.10.10

employed for the synthesis of diverse ( Z)-2-iodovinyl phenyl ethers through irradiating a solution containing a phenyl-EBX, a phenol, and the base Cs2CO3 with a commercially available blue LED at room temperature. The ( Z)-2-iodovinyl phenyl ether products can be further stereospecifically functionalized to form trisubstituted alkenes, demonstrating the potential of these products en route to chemical

Ethynylbenziodoxol(on)es (EBXs) 已广泛用于有机合成，作为亲电炔转移试剂，涉及基于碳和杂原子的亲核试剂。然而，EBX 与苯酚的潜在反应仍未得到研究。在这里，我们展示了通过可见光驱动的 EBX 和苯酚之间的反应性形成具有优异区域和立体选择性的 (Z)-2-碘乙烯基苯基醚。我们建议这种光活化转化通过电子供体-受体复合物进行，以实现超出现有碳和杂原子基亲核试剂炔基化机制的新反应性。通过辐照含有苯基-EBX、苯酚、以及在室温下使用市售蓝色 LED 的基础 Cs2CO3。(Z)-2-碘乙烯基苯基醚产物可以进一步立体定向功能化以形成三取代的烯烃，证明了这些产物在化学复杂性方面的潜力。

乙酰氯-1-13C | 1520-57-6

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

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