碘乙烷-1,1-d2 - CAS号 3652-82-2

物化性质

熔点：

-108 °C(lit.)
沸点：

69-73 °C(lit.)
密度：

1.974 g/mL at 25 °C
闪点：

72℃
溶解度：

可溶于氯仿、甲醇（少许）
稳定性/保质期：

如果按照规格正确使用和储存，则不会分解，未有已知危险发生。

计算性质

辛醇/水分配系数(LogP)：

2.1
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：

T
安全说明：

S23,S26,S36/37/39,S45
危险类别码：

R23/24/25
WGK Germany：

3
储存条件：

-6°C至2°C，应密闭保存于阴凉干燥处。

SDS

SDS：ed0f38ee0f77b2bccbd110ba1f32fbe7

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : Iodoethane-1,1-d2
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. : 3652-82-2
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
Acute toxicity, Oral (Category 4), H302
Skin irritation (Category 2), H315
Eye irritation (Category 2), H319
Respiratory sensitisation (Category 1), H334
Skin sensitisation (Category 1), H317
Specific target organ toxicity - single exposure (Category 3), H335
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
Xn Harmful R22, R36/37/38, R42/43
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)
H302 Harmful if swallowed.
H315 Causes skin irritation.
H317 May cause an allergic skin reaction.
H319 Causes serious eye irritation.
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled.
H335 May cause respiratory irritation.
Precautionary statement(s)
P261 Avoid breathing dust/ fume/ gas/ mist/ vapours/ spray.
P280 Wear protective gloves.
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
P342 + P311 If experiencing respiratory symptoms: Call a POISON CENTER or doctor/
physician.
Supplemental Hazard none
Statements
Other hazards - none

SECTION 3: Composition/information on ingredients
Substances
Synonyms : Ethyl-1,1-d2 iodide
Formula : C2D2H3I
Molecular Weight : 157,98 g/mol
CAS-No. : 3652-82-2
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
IODOETHANE-1,1-D2
Acute Tox. 4; Skin Irrit. 2; Eye -
Irrit. 2; Resp. Sens. 1; Skin
Sens. 1; STOT SE 3; H302,
H315, H317, H319, H334,
H335
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
IODOETHANE-1,1-D2
Xn, R22 - R36/37/38 - R42/43 -
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
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
For small (incipient) fires, use media such as "alcohol" foam, dry chemical, or carbon dioxide. For large
fires, apply water from as far as possible. Use very large quantities (flooding) of water applied as a mist or
spray; solid streams of water may be ineffective. Cool all affected containers with flooding quantities of
water.
Special hazards arising from the substance or mixture
Carbon oxides, Hydrogen iodide
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 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). 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.
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.
Specific end use(s)
A part 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
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, 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.

SECTION 9: Physical and chemical properties
Information on basic physical and chemical properties
a) Appearance Form: liquid, clear
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing Melting point/range: -108 °C - lit.
point
f) Initial boiling point and 69 - 73 °C - lit.
boiling range
g) Flash point 72 °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 5,38 - (Air = 1.0)
m) Relative density 1,974 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
Relative vapour density 5,38 - (Air = 1.0)

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
Strong bases, Strong oxidizing agents, Magnesium
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
LD50 Oral - rat - 330 mg/kg
LC50 Inhalation - rat - 30 min - 65.000 mg/m3
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitisation
Germ cell mutagenicity
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
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.
narcosis
Liver - Irregularities - Based on Human Evidence

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
This combustible material may be burned in a chemical incinerator equipped with an afterburner and
scrubber. 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: - IMDG: - IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Not dangerous goods
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: -
Packaging group
ADR/RID: - IMDG: - 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：

碘乙烷-1,1-d2 、 alkaline earth salt of/the/ methylsulfuric acid 生成 (1,1-dideuterio-ethoxy)-benzene

参考文献：

名称：

α- versus β-Elimination in the Cleavage of Ethers by Organoalkali Metal Compounds

摘要：

DOI：

10.1021/ja01604a036
作为产物：

描述：

乙酸苯酯在 lithium aluminium deuteride 、乙醚作用下，生成碘乙烷-1,1-d2

参考文献：

名称：

α- versus β-Elimination in the Cleavage of Ethers by Organoalkali Metal Compounds

摘要：

DOI：

10.1021/ja01604a036

点击查看最新优质反应信息

文献信息

Titanium(II)-based Z-reduction of alkynes. Syntheses of deuterium labelled linolenic and oleic acids and (3E,8Z,11Z )-tetradeca-3,8,11-trienyl acetate, the sex pheromone of a tomato pest, Scrobipalpuloides absoluta

作者：Natasha L. Hungerford、William Kitching

DOI：10.1039/a800674a

日期：——

An operationally simple TiII-mediated, stereo- and regio-specific reduction of isolated, conjugated and methylene ‘skipped’ polyynes to the corresponding Z-polyenes in a one-pot procedure is described and applied inter alia to the syntheses of deuterium labelled linolenic and oleic acids. Final quenching with D2O (instead of H2O) results in regio- and stereo-specific Z-dideuteration of the alkyne. The synthesis of (3E,8Z,11Z)-tetradeca-3,8,11-trienyl acetate, the major sex pheromone of Scrobipalpuloides absoluta, a destructive pest of tomatoes, and the (3Z,8Z,11Z)-isomer, utilises this methodology in key reduction steps, and under- or over-reduction are negligible.

本文描述了一种操作简便的TiII介导的一锅法立体和区域选择性还原孤立共轭亚甲基跳跃多炔烃至相应的Z-多烯烃的方法，并应用于氘标记亚麻酸和油酸的合成。最终用D2O（而非H2O）淬灭反应，实现了炔烃的区域和立体选择性双氘化。(3E,8Z,11Z)-十四碳-3,8,11-三烯基乙酸酯（主要性信息素）和(3Z,8Z,11Z)异构体的合成，利用了这种方法在关键还原步骤中，且不足或过度还原的情况可忽略不计。
[EN] FATTY ACID DERIVATIVES AND THEIR USE<br/>[FR] DÉRIVÉS D'ACIDES GRAS ET UTILISATION ASSOCIÉE

申请人：US HEALTH

公开号：WO2019010414A1

公开（公告）日：2019-01-10

This disclosure concerns fatty acid derivatives, pharmaceutical compositions comprising the fatty acid derivatives, and methods of using the fatty acid derivatives, for example, to treat inflammation, chronic itch, chronic pain, an autoimmune disorder, atherosclerosis, a skin disorder, arthritis, a neurodegenerative disorder, or a psychiatric disorder in a subject. In some embodiments, the fatty acid derivative is a compound, or a stereoisomer, tautomer, or pharmaceutically acceptable salt thereof, having a structure according to: (I) wherein X is from 1-16 carbons in length, Z is aliphatic from 1-16 carbons in length, or is not present, Y is selected from: (II) R1, R2, and R3 are independently hydrogen or lower alkyl, R4 is lower alkyl, hydroxyl, carboxyl, or amine, R5 is hydrogen, lower alkyl, or halide, R6 is hydroxyl or substituted thiol, and each R7 is independently hydrogen or fluoride or is not present and the adjacent carbons form alkyne.

这份披露涉及脂肪酸衍生物，包括含有脂肪酸衍生物的药物组合物，以及使用脂肪酸衍生物的方法，例如用于治疗炎症、慢性瘙痒、慢性疼痛、自身免疫性疾病、动脉粥样硬化、皮肤疾病、关节炎、神经退行性疾病或精神疾病的主体。在某些实施例中，脂肪酸衍生物是一种化合物，或其立体异构体、互变异构体或药用可接受的盐，其结构如下：(I)其中X的长度为1-16个碳，Z是1-16个碳的脂肪族，或者不存在，Y选自：(II)R1、R2和R3独立地是氢或较低的烷基，R4是较低的烷基、羟基、羧基或胺基，R5是氢、较低的烷基或卤素，R6是羟基或取代硫醇，每个R7独立地是氢或氟或不存在，相邻的碳形成炔烃。
Carbanion rearrangements. Collision-induced dissociations of the enolate ion of heptan-4-one

作者：Michael B. Stringer、John H. Bowie、John L. Holmes

DOI：10.1021/ja00274a005

日期：1986.7

Le mecanisme de formation des principaux ions negatifs obtenus dans le schema de fragmentation de l'ion du titre est etudie en utilisant une serie de composes marques D et 13 C

Le mecanisme deformation des principaux ions negatifs obtenus dans le schema de fragmentation de l'ion du titre est etudie en utilisant une serie de composes marques D et 13 C
Collision-induced dissociations of carboxylate negative ions from 2-ethylbutanoic, 2-methylpropanoic, and pivalic acids. An isotopic labelling study

作者：Michael B. Stringer、John H. Bowie、Peter C. H. Eichinger、Graeme J. Currie

DOI：10.1039/p29870000385

日期：——

Deprotonation of Et2CHCO2H yields Et2CHCO2–. On collisional activation this ion forms CO2–˙, CH2CH–, and MeCHCH–. In addition, elimination of H˙ and Et˙ yield Et(R)CCO2–˙(R = Et and H, respectively). The elimination of Et˙ is not a simple cleavage but occurs by loss of H˙ from a methyl group followed by loss of ethene. The carboxylate ion also rearranges to Et2CCO2H; this species decomposes to HO–, EtCCH2

Et 2 CHCO 2 H去质子化生成Et 2 CHCO 2 –。上碰撞活化该离子形成CO 2 - ˙，CH 2 CH - ，和机甲CH - 。此外，消除H +和Et-会产生Et（R）C CO 2 –（分别为R = Et和H）。Et 3的消除不是简单的裂解，而是通过甲基中H 3的损失然后乙烯的损失而发生的。羧酸根离子也重排为Et 2 CCO 2 H；该物种分解为HO –，EtC CH 2，并且也消除了C 3 H 8和CH 4的元素。已使用2 H和13 C标记研究了所有片段化：例如，建议通过六步法逐步进行Et 2 CCO 2 H中CH 4的损失，其中第一步（形成起始甲基阴离子）决定利率。的Et的碰撞活化质谱2 CHCO 2 -中，Me 2 CHCO 2 - ，和Me 3 CCO 2 -不同，都表现出特征分解。例如，所有三个离子都消除了甲烷。每种情况下的机制都不相同。
S<sub>N</sub>2 and E2 Branching of Main-Group-Metal Alkyl Intermediates in Alkane CH Oxidation: Mechanistic Investigation Using Isotopically Labeled Main-Group-Metal Alkyls

作者：Niles Jensen Gunsalus、Anjaneyulu Koppaka、Brian G. Hashiguchi、Michael M. Konnick、Sae Hume Park、Daniel H. Ess、Roy A. Periana

DOI：10.1021/acs.organomet.0c00120

日期：2020.5.26

transfer studies herein strongly support the simultaneous formation of both species from this intermediate. Furthermore, studies conducted using regiospecifically isotopically labeled diethylthallium salts strongly support an SN2 functionalization from EtTl(TFA)2 to give EtTFA (and reduced Tl(TFA)) and an E2 elimination (also from EtTl(TFA)2) to generate ethylene, which instantly reacts with an additional

主要金属烷基化合物三烷基锡和二烷基th已用于研究单烷基th和铅物种的功能化机理，被认为是烷烃（RH）官能化的推定中间体，是通过CH活化烷烃（甲烷，乙烷，和丙烷），使用三氟乙酸（HTFA）中的亲电性Tl（III）和Pb（IV）。使用两种不同的有机金属烷基转移方法原位生成推定的中间体。本文的结果有力地支持了CH活化生成主族金属烷基中间体的机理，该中间体经过还原功能化以生成产物R-TFA和还原的金属盐。在乙烷的情况下，在反应混合物中观察到有两种产物，三氟乙酸乙酯（EtTFA）和1,2-双（三氟乙酰氧基）乙二醇（EG（TFA）2），建议由一种常见的中间体平行形成，EtTl（TFA）2。本文的烷基转移研究强烈支持由该中间体同时形成两种物质。此外，使用区域特异性同位素标记的二乙基th盐进行的研究强烈支持EtT1（TFA）2的S N 2功能化得到EtTFA（和还原的T1（TFA））和E2消除（同样从Et

碘乙烷-1,1-d2 | 3652-82-2

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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