苯乙烯-α, β, β-d3 | 3814-93-5

• 物质功能分类: 化学试剂 - 有机试剂 - 烯烃（环状与无环状）
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 苯乙烯-α, β, β-d3
• 中文别名: 苯乙烯-α，β，β-d3；苯乙烯-α,β,β-d3；苯乙烯-Α,Β,Β-D3
• 英文名称: styrene-α,α,β-d3
• 英文别名: styrene-d3；styrene-α, β, β-d₃；Styrol-d(3)；Styrene-alpha,beta,beta-D3；1,2,2-trideuterioethenylbenzene
• CAS: 3814-93-5
• 化学式: C₈H₈
• 分子量: 107.128
• InChiKey: PPBRXRYQALVLMV-FUDHJZNOSA-N

物化性质

• 熔点：
  -31 °C
• 沸点：
  145-146 °C (lit.)
• 密度：
  0.935 g/mL at 25 °C (lit.)
• 闪点：
  31 °C
• 稳定性/保质期：
  如果按照规格正确使用和储存，则不会发生分解，也未有已知的危险情况。

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  8
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

安全信息

• WGK Germany：
  2
• 危险品标志：
  Xn
• 安全说明：
  S23
• 危险类别码：
  R10,R20,R36/38
• 危险品运输编号：
  UN 2055 3/PG 3
• 储存条件：
  请将药品存放在密闭、阴凉干燥的地方保存。

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
: Styrene-α, β, β-d3
Product name
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. : 3814-93-5
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

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SECTION 2: Hazards identification
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008
Eye irritation (Category 2), H319
Flammable liquids (Category 3), H226
Acute toxicity, Inhalation (Category 4), H332
Skin irritation (Category 2), H315
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
R10
Xn Harmful R20
Xi Irritant R36/38
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 Warning
Hazard statement(s)
H226 Flammable liquid and vapour.
H315 Causes skin irritation.
H319 Causes serious eye irritation.
H332 Harmful if inhaled.
Precautionary statement(s)
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
Supplemental Hazard none
Statements
Other hazards - none

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SECTION 3: Composition/information on ingredients
Substances
Chemical characterization : Isotopically labeled
Formula : C8D3H5
Molecular Weight : 107,17 g/mol
CAS-No. : 3814-93-5
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
Styrene-a, ß, ß-d3
Flam. Liq. 3; Acute Tox. 4; -
Skin Irrit. 2; Eye Irrit. 2; H226,
H315, H319, H332
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
Styrene-a, ß, ß-d3
Xn, R10 - R20 - R36/38 -
For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

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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
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

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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
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
Use water spray to cool unopened containers.

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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. 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).
Reference to other sections
For disposal see section 13.

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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.
Store under inert gas. hygroscopic
Specific end use(s)
A part from the uses mentioned in section 1.2 no other specific uses are stipulated

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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 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).
Control of environmental exposure
Prevent further leakage or spillage if safe to do so. Do not let product enter drains.

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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: -31 °C
point
f) Initial boiling point and 145 - 146 °C - lit.
boiling range
g) Flash point 31,1 °C - closed cup
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 0,935 g/mL at 25 °C0,935 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

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SECTION 10: Stability and reactivity
Reactivity
no data available
Chemical stability
Stable under recommended storage conditions.
Possibility of hazardous reactions
no data available
Conditions to avoid
Heat, flames and sparks.
Incompatible materials
no data available
Hazardous decomposition products
Other decomposition products - no data available
In the event of fire: see section 5

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SECTION 11: Toxicological information
Information on toxicological effects
Acute toxicity
no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
Respiratory or skin sensitisation
no data available
Germ cell mutagenicity
Carcinogenicity
IARC: 2B - Group 2B: Possibly carcinogenic to humans (Styrene-a, ß, ß-d3)
Reproductive toxicity
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
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.

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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

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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.

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SECTION 14: Transport information
UN number
ADR/RID: 2055 IMDG: 2055 IATA: 2055
UN proper shipping name
ADR/RID: STYRENE MONOMER, STABILIZED
IMDG: STYRENE MONOMER, STABILIZED
IATA: Styrene monomer, stabilized
Transport hazard class(es)
ADR/RID: 3 IMDG: 3 IATA: 3
Packaging group
ADR/RID: III IMDG: III IATA: III
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
no data available

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SECTION 15: Regulatory information
This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
Safety, health and environmental regulations/legislation specific for the substance or mixture
no data available
Chemical Safety Assessment
For this product a chemical safety assessment was not carried out

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SECTION 16: Other information
Full text of H-Statements referred to under sections 2 and 3.
Acute Tox. Acute toxicity
Eye Irrit. Eye irritation
Flam. Liq. Flammable liquids
H226 Flammable liquid and vapour.
H315 Causes skin irritation.
H319 Causes serious eye irritation.
H332 Harmful if inhaled.
Skin Irrit. Skin irritation
Full text of R-phrases referred to under sections 2 and 3
Xn Harmful
R10 Flammable.
R20 Harmful by inhalation.
R36/38 Irritating to eyes and skin.
Further information
Copyright 2013 Co. LLC. License granted to make unlimited paper copies for internal use
only.
The above information is believed to be correct but does not purport to be all inclusive and shall be
used only as a guide. The information in this document is based on the present state of our knowledge
and is applicable to the product with regard to appropriate safety precautions. It does not represent any
guarantee of the properties of the product. Corporation and its Affiliates shall not be held
liable for any damage resulting from handling or from contact with the above product. See
and/or the reverse side of invoice or packing slip for additional terms and conditions of sale.

反应信息

• 作为反应物：
  描述：

  苯乙烯-α, β, β-d3 、 吲哚-3-丙烯酸甲酯 在 bis-triphenylphosphine-palladium(II) chloride 、 copper diacetate 作用下， 以 二甲基亚砜 、 N,N-二甲基甲酰胺 为溶剂， 反应 40.0h， 以70%的产率得到ethyl 2-D-1-phenyl-9H-carbazole-3-carboxylate
  参考文献：
  名称：

  Pd（II）催化的C ？styrylindoles的H活化：短，高效和区域选择性合成功能化的咔唑。

  摘要：

  已经开发了一种新颖的Pd II催化方法，用于从不受保护的苯乙烯基吲哚直接合成高度官能化的咔唑。该反应具有多种烯烃底物，可通过微调反应条件轻松切换。对该机理的研究表明，CH活化是通过烯胺形成而进行的。

  DOI：

  10.1002/chem.201503657
• 作为产物：
  描述：

  甲基苯甲醇-D4 生成 苯乙烯-α, β, β-d3
  参考文献：
  名称：

  聚甲基丙烯酸甲酯和聚苯乙烯的γ射线辐照

  摘要：

  DOI：

  10.1021/j150548a001

文献信息

• Tetrahydroxydiboron-Mediated Palladium-Catalyzed Transfer Hydrogenation and Deuteriation of Alkenes and Alkynes Using Water as the Stoichiometric H or D Atom Donor
  作者：Steven P. Cummings、Thanh-Ngoc Le、Gilberto E. Fernandez、Lorenzo G. Quiambao、Benjamin J. Stokes

  DOI：10.1021/jacs.6b02132

  日期：2016.5.18

  There are few examples of catalytic transfer hydrogenations of simple alkenes and alkynes that use water as a stoichiometric H or D atom donor. We have found that diboron reagents efficiently mediate the transfer of H or D atoms from water directly onto unsaturated C-C bonds using a palladium catalyst. This reaction is conducted on a broad variety of alkenes and alkynes at ambient temperature, and boric

  使用水作为化学计量的 H 或 D 原子供体的简单烯烃和炔烃的催化转移氢化的例子很少。我们发现二硼试剂使用钯催化剂有效地介导了 H 或 D 原子从水中直接转移到不饱和 CC 键上。该反应在环境温度下对多种烯烃和炔烃进行，硼酸是唯一的副产物。机理实验表明，该反应是通过从水中的氢原子转移生成 Pd 氢化物中间体而实现的。重要的是，还实现了从化学计量的 D2O 中完全掺入氘。
• Direct β-Selective Hydrocarboxylation of Styrenes with CO₂ Enabled by Continuous Flow Photoredox Catalysis
  作者：Hyowon Seo、Aofei Liu、Timothy F. Jamison

  DOI：10.1021/jacs.7b05942

  日期：2017.10.11

  The direct β-selective hydrocarboxylation of styrenes under atmospheric pressure of CO2 has been developed using photoredox catalysis in continuous flow. The scope of this methodology was demonstrated with a range of functionalized terminal styrenes, as well as α-substituted and β-substituted styrenes.

  已经在连续流动中使用光氧化还原催化开发了在 CO2 大气压下苯乙烯的直接 β-选择性加氢羧化反应。该方法的范围通过一系列官能化的末端苯乙烯以及 α-取代和 β-取代的苯乙烯进行了证明。
• Heterolytic H₂ Cleavage and Catalytic Hydrogenation by an Iron Metallaboratrane
  作者：Henry Fong、Marc-Etienne Moret、Yunho Lee、Jonas C. Peters

  DOI：10.1021/om400281v

  日期：2013.5.24

  formal hydride transfer to the boron gives iron-borohydrido-hydride complexes. These compounds catalyze the hydrogenation of alkenes and alkynes to the respective alkanes. Notably, the boron is capable of acting as a shuttle for hydride transfer to substrates. The results are interesting in the context of heterolytic substrate addition across metal–boron bonds in metallaboratranes and related systems

  H 2在铁硼烷中的铁-硼键上的可逆、异裂加成以及正式的氢化物转移到硼上得到铁-硼氢化物-氢化物复合物。这些化合物催化烯烃和炔烃氢化成相应的烷烃。值得注意的是，硼能够充当将氢化物转移到基材的穿梭机。在金属实验室和相关系统中跨金属-硼键的异溶底物添加以及金属-配体双功能催化的背景下，结果很有趣。
• Base-Mediated Anti-Markovnikov Hydroamidation of Vinyl Arenes with Arylamides
  作者：Ayushee、Monika Patel、Priyanka Meena、Kousar Jahan、Prasad V. Bharatam、Akhilesh K. Verma

  DOI：10.1021/acs.orglett.0c04084

  日期：2021.1.15

  anti-Markovnikov hydroamidation of vinyl arenes with arylamides to furnish the arylethylbenzamides with excellent chemo- and regioselectivity. The reaction tolerates an extensive variety of functional groups and has been successfully extended with electronically varied handles, aminobenzamides, electron-rich/electron-deficient heterocyclic amides, and vinyl arenes to afford the hydroamidated products.

  我们研究了乙烯基芳烃与芳基酰胺的分子间抗Markovnikov加氢酰胺化的碱促进方案，以提供具有优异的化学和区域选择性的芳基乙基苯甲酰胺。该反应可耐受多种官能团，并已成功地扩展了电子形式的手柄，氨基苯甲酰胺，富电子/缺电子的杂环酰胺和乙烯基芳烃，以提供加氢酰胺化产物。观察到酰胺基优于胺具有出色的化学选择性。氘标记研究和对照实验充分支持了所提出的溶剂机理和重要作用。
• Hydrogen/Deuterium Exchange Reactions of Olefins with Deuterium Oxide Mediated by the Carbonylchlorohydrido- tris(triphenylphosphine)ruthenium(II) Complex
  作者：Sunny Kai San Tse、Peng Xue、Zhenyang Lin、Guochen Jia

  DOI：10.1002/adsc.201000037

  日期：——

  properties of several ruthenium, osmium and rhodium hydride complexes for hydrogen/deuterium (H/D) exchange between olefins and deuterium oxide (D2O) were investigated. The most effective catalytic precursor was found to be the carbonylchlorohydridotris(triphenylphosphine)ruthenium(II) complex. Through H/D exchange between metal hydride and D2O, and reversible olefin insertion into an RuH(D) bond, protons

  研究了几种钌，和铑氢化物配合物对烯烃与氧化氘（D 2 O）之间的氢/氘（H / D）交换的催化性能。发现最有效的催化前体是羰基氯氢化三（三苯基膦）钌（II）络合物。通过金属氢化物和D 2 O之间的H / D交换，以及可逆的烯烃插入RuH（D）键，连接到烯烃碳和烯烃烷基链上的质子都可以与D 2 O进行H / D交换。催化反应可用于同时降解端烯烃和内烯烃，例如苯乙烯，和环辛烯。