2,2,2-氘代溴乙烷 - CAS号 7439-86-3

物化性质

熔点：

-119 °C (lit.)
沸点：

37-40 °C (lit.)
密度：

1.500 g/mL at 25 °C
闪点：

−10 °F
溶解度：

氯仿（少量溶解）、DMSO、乙酸乙酯、甲醇（少量溶解）
稳定性/保质期：

避免强氧化剂、强碱和镁。避免光、明火及高温。

计算性质

辛醇/水分配系数(LogP)：

1.4
重原子数：

3
可旋转键数：

0
环数：

0.0
sp3杂化的碳原子比例：

1.0
拓扑面积：

0
氢给体数：

0
氢受体数：

0

安全信息

危险品标志：

F,T
安全说明：

S16,S26,S36,S37,S39,S45,S53
危险类别码：

R45
WGK Germany：

1
危险品运输编号：

UN 1891 6.1/PG 2
储存条件：

请将药品存放在密闭、阴凉干燥的地方保存。

SDS

SDS：5801884bd49e9f58dbed53ed7d2a4dd0

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : Bromoethane-2,2,2-d3
CAS-No. : 7439-86-3
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]
Flammable liquids (Category 2)
Carcinogenicity (Category 2)
Acute toxicity, Inhalation (Category 4)
Acute toxicity, Oral (Category 4)
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Highly flammable. Limited evidence of a carcinogenic effect. Harmful by inhalation and if swallowed.
Label elements
Labelling according Regulation (EC) No 1272/2008 [CLP]
Pictogram
Signal word Danger
Hazard statement(s)
H225 Highly flammable liquid and vapour.
H302 Harmful if swallowed.
H332 Harmful if inhaled.
H351 Suspected of causing cancer.
Precautionary statement(s)
P210 Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P281 Use personal protective equipment as required.
Supplemental Hazard none
Statements
According to European Directive 67/548/EEC as amended.
Hazard symbol(s)
R-phrase(s)
R11 Highly flammable.
R20/22 Harmful by inhalation and if swallowed.
R40 Limited evidence of a carcinogenic effect.
S-phrase(s)
S36/37 Wear suitable protective clothing and gloves.
Other hazards - none

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Synonyms : Ethyl-2,2,2-d3 bromide
Ethyl-2,2,2-d3 bromide
Formula : C2D3H2Br
Molecular Weight : 111,98 g/mol
Component Concentration
Bromoethane-2,2,2-d3
CAS-No. 7439-86-3 -

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
Wash off with soap and plenty of water. Consult a physician.
In case of eye contact
Flush eyes with water as a precaution.
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
prolonged or repeated exposure can cause:, Nausea, Dizziness, Headache, narcosis
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 bromide gas
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
Use water spray to cool unopened containers.

Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, protective equipment and emergency procedures
Use personal protective equipment. Avoid breathing vapors, 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.
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).
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.
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.
Store under inert gas. hygroscopic
Specific end uses
no data available

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
Face shield and safety glasses 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, 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).

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: -119 °C - lit.
point
f) Initial boiling point and 37 - 40 °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 1,500 g/mL at 25 °C1,500 g/cm3 at 25 °C
n) Water solubility no data available
o) Partition coefficient: n- no data available
octanol/water
p) Autoignition 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
Heat, flames and sparks. Extremes of temperature and direct sunlight.
Incompatible materials
Strong 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
Limited evidence of carcinogenicity in animal studies
IARC: 3 - Group 3: Not classifiable as to its carcinogenicity to humans (Bromoethane-2,2,2-d3)
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
Potential health effects
Inhalation Harmful if inhaled. May cause respiratory tract irritation.
Ingestion Harmful if swallowed.
Skin May be harmful if absorbed through skin. May cause skin irritation.
Eyes May cause eye irritation.
Signs and Symptoms of Exposure
prolonged or repeated exposure can cause:, Nausea, Dizziness, Headache, narcosis
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
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: 1891 IMDG: 1891 IATA: 1891
UN proper shipping name
ADR/RID: ETHYL BROMIDE (Bromoethane-2,2,2-d3)
IMDG: ETHYL BROMIDE (Bromoethane-2,2,2-d3)
IATA: Ethyl bromide (Bromoethane-2,2,2-d3)
Transport hazard class(es)
ADR/RID: 6.1 IMDG: 6.1 IATA: 6.1
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：

2,2,2-氘代溴乙烷生成溴丁烷-D3

参考文献：

名称：

A McLafferty rearrangement in an even-electron system: C3H6 elimination from the α-cleavage product of tri-n-butylamine

摘要：

AbstractIt is shown by deuterium labelling, linked‐scan measurements and collision activation that the [M‐C3H7˙]+ (α‐cleavage) ion in the electron impact ionization spectrum of tributylamine loses C3H6 with transfer of one hydrogen specifically from the γ‐position. The experimental data point towards a mechanism which involves the intermediate formation of a distonic diradical ion from an excited α‐cleavage ion which then eliminates the neutral alkene.

DOI：

10.1002/oms.1210260808
作为产物：

描述：

乙酸-2,2,2-D3 在 lithium aluminium tetrahydride 、三溴化磷作用下，生成 2,2,2-氘代溴乙烷

参考文献：

名称：

A McLafferty rearrangement in an even-electron system: C3H6 elimination from the α-cleavage product of tri-n-butylamine

摘要：

AbstractIt is shown by deuterium labelling, linked‐scan measurements and collision activation that the [M‐C3H7˙]+ (α‐cleavage) ion in the electron impact ionization spectrum of tributylamine loses C3H6 with transfer of one hydrogen specifically from the γ‐position. The experimental data point towards a mechanism which involves the intermediate formation of a distonic diradical ion from an excited α‐cleavage ion which then eliminates the neutral alkene.

DOI：

10.1002/oms.1210260808

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文献信息

Enantioselective Synthesis of Chiral Isotopomers of 1-Alkanols by a ZACA-Cu-Catalyzed Cross-Coupling Protocol

作者：Shiqing Xu、Akimichi Oda、Ei-ichi Negishi

DOI：10.1002/chem.201405053

日期：2014.12.1

chiral compounds have a non‐measurable specific rotation, owing to very small differences between the isotopomeric groups, and exhibit cryptochirality. This particular class of compounds is difficult to synthesize and characterize. Herein, we present a catalytic and highly enantioselective conversion of terminal alkenes to various β and more remote chiral isotopomers of 1‐alkanols, with ≥99 % enantiomeric

由氘取代氢原子产生的手性化合物在有机化学和生物化学中非常重要。这些手性化合物中的一些具有不可测量的比旋光度，这是由于同分异构体基团之间的差异很小，并表现出隐性手性。这类特殊的化合物很难合成和表征。在本文中，我们提出了端烯烃向各种β和1-链烷醇的更遥远的手性异构体的催化和高对映选择性转化，对映体过量≥99％（ee），Zr催化的烯烃不对称碳铝化（ZACA）和Cu催化的交叉偶联反应。烯丙醇的ZACA原位碘分解和TBS保护的ω-烯烃-1-醇方案的ZACA原位氧化被用于合成具有80-90％ee的（R）和（S）双功能中间体。这些中间体很容易纯化，通过脂肪酶催化的乙酰化作用提供对映体纯的（≥99％ee）化合物。这些功能丰富的中间体可作为非常有用的合成子，用于以优异的对映体纯度（≥99％ee）构建1-链烷醇的各种手性异构体）通过铜催化的交叉偶联反应引入氘标记的基团而没有差向异构化。
PROCESSES FOR THE SYNTHESIS OF CHIRAL 1-ALKANOLS

申请人：PURDUE RESEARCH FOUNDATION

公开号：US20160332940A1

公开（公告）日：2016-11-17

The invention relates to highly enantioselective processes for the synthesis of chiral 1-alkanols via Zr-catalyzed asymmetric carboalumination of alkenes.

这项发明涉及通过Zr催化的不对称烯烃碳硼烷化反应合成手性1-烷醇的高对映选择性过程。
Cyclometalation of dialkylbis(triethylphosphine)platinum(II) complexes: formation of Pt,Pt-bis(triethylphosphine)platinacycloalkanes

作者：Robert DiCosimo、Stephen S. Moore、Allan F. Sowinski、George M. Whitesides

DOI：10.1021/ja00365a024

日期：1982.1

activation for reactions which form fourand five-membered platinacycloalkanes is small (AAG| 4 kcal mol-'); that for reactions which form fourand six-membered rings is smaller (AAG+ 0 kcal mol-t). We identify these values of AAG+ with estimates of the strain energies of these rings, assuming the strain energy of the platinacyclohexane is small. The important conclusion from these studies is that the strain energy

双(三乙基膦)二新戊基铂(II)(L2Pt[CH2C(CHr)r]z(l))-L2PtlcH2c(cH3)2cH2cH3l2(3)、L2ft[CH2C(CH3)2CH2CH5CH3]z(l)的三种类似物的热分解) 和 L2pt[CH2C(CH3)2CH2C(CH3)r]' (7)-已被检查。化合物 3 和 7 的分解速度比 I 快约 1 倍。104 分别得到 Pl,Pr-双(三乙基膦)-3,3-二甲基环己烷铂 (4) 和 Pt,Pt-双(三乙基膦)-3,3,5,5-四甲基环己烷铂 (8)，I 相当于相应的烷烃。化合物 5 的分解速度约为。生成 Pt,Pt-双(三乙基膦)-2,4,4-三甲基铂环戊烷 (6a)、-3-甲基-3-n-丙基铂环丁烷 (6b) 和 -3,3-二甲基铂环己烷 (6c) 的速度比 I 快 50 倍）。3 到 4 和 5 到 6a 的转化是通过三乙基膦的离解进行的，将一个烷基的
Ion-neutral complexes as intermediates in the decompositions of C5H10O2.cntdot.+ isomers

作者：David J. McAdoo、Charles E. Hudson、Mark Skyiepal、Ellen Broido、Lawrence L. Griffin

DOI：10.1021/ja00259a012

日期：1987.12

Les acides valerique methyl-3 butyrique ionises et l'isomere enolique de l'acetate d'isopropyle ionise passent en partie via des intermediaires communs avant leur decomposition en CH 3 ĊHC(OH) 2 + et CH 3 C(OH) 2 +

Les acides valeriquemethyl-3 butyrique ionises et l'isomere enolique de l'acetate d'isopropyle ionise passent en partie via des intermediaires commons avant leurresolution en CH 3 ĊHC(OH) 2 + et CH 3 C(OH) 2 +
Pyrolysis of α- and β-Heteroatoms Substituted Ethyl Phenyl Sulfoxides

作者：Toshiaki Yoshimura、Hironori Sakae、Masaki Yoshizawa、Kiyoshi Hasegawa、Eiichi Tsukurimichi

DOI：10.1080/10426501003773563

日期：2010.5.27

β-heteroatoms substituted ethyl phenyl sulfoxides was carried out using 1-chloroethyl phenyl sulfoxide (1); two diastereomeric 1-acetoxyethyl (substituted phenyl) sulfoxides (2a) and (2b); and 2-chloroethyl phenyl, 2-bromoethyl phenyl, and 2-methoxyethyl phenyl sulfoxides (3, 4, 5). The rate of pyrolysis of 1 was 4.8 times faster at 160°C than that of ethyl phenyl sulfoxide used as a reference, while those

用1-氯乙基苯基亚砜(1)对α-和β-杂原子取代乙基苯基亚砜的热分解机理进行了研究；两个非对映异构体 1-乙酰氧基乙基（取代苯基）亚砜 (2a) 和 (2b)；和2-氯乙基苯基、2-溴乙基苯基和2-甲氧基乙基苯基亚砜(3、4、5)。在 160°C 下，1 的热解速率比用作参考的乙基苯基亚砜快 4.8 倍，而 2a 和 2b 的热解速率分别快 107 和 155 倍。结果表明，α-杂原子上的孤对电子比它们的电负性具有更大的速率加速效应。2a 和 2b 的苯基的取代基效应产生了正的哈米特 ρ 值（ρ a = 0.76 和 ρ b = 0.80 vs. σ）。2a 和 2b 的激活参数如下： 2a, ΔH ‡ = 112 kJmol−1，ΔS ‡ = −20 JK−1mol−1；2b，ΔH ‡ = 107 kJmol−1，ΔS ‡ = −29 JK-1mol−1。观察到 1-乙酰氧基乙基-2,2

2,2,2-氘代溴乙烷 | 7439-86-3

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

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