deuteriomethanol | 4206-31-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: deuteriomethanol
• 英文别名: deuteromethanol；methanol-d1；methanol-D；MeOD；C-deuterio-methanol；methyl-d alcohol
• CAS: 4206-31-9
• 化学式: CH₄O
• 分子量: 33.0342
• InChiKey: OKKJLVBELUTLKV-MICDWDOJSA-N

物化性质

• 沸点：
  65.4 °C(lit.)
• 密度：
  0.814 g/mL at 25 °C
• 闪点：
  11 °C
• 溶解度：
  可溶于丙酮（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  -0.5
• 重原子数：
  2
• 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：
  20.2
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 危险品标志：
  F,T
• 安全说明：
  S16,S24,S45,S7
• 危险类别码：
  R23/25,R11
• 危险品运输编号：
  UN 1230 3/PG 2

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : Methanol-1-d
CAS-No. : 4206-31-9
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 [EU-GHS/CLP]
Flammable liquids (Category 2)
Acute toxicity, Inhalation (Category 3)
Acute toxicity, Dermal (Category 3)
Acute toxicity, Oral (Category 3)
Specific target organ toxicity - single exposure (Category 1)
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Highly flammable. Toxic by inhalation, in contact with skin and if swallowed. Toxic: danger of very serious
irreversible effects through inhalation, in contact with skin 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.
H301 Toxic if swallowed.
H311 Toxic in contact with skin.
H331 Toxic if inhaled.
H370 Causes damage to organs.
Precautionary statement(s)
P210 Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P260 Do not breathe dust/ fume/ gas/ mist/ vapours/ spray.
P280 Wear protective gloves/ protective clothing.
P301 + P310 IF SWALLOWED: Immediately call a POISON CENTER or doctor/
physician.
P311 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)
R11 Highly flammable.
R23/24/25 Toxic by inhalation, in contact with skin and if swallowed.
R39/23/24/25 Toxic: danger of very serious irreversible effects through inhalation, in
contact with skin and if swallowed.
S-phrase(s)
S7 Keep container tightly closed.
S16 Keep away from sources of ignition - No smoking.
S36/37 Wear suitable protective clothing and gloves.
S45 In case of accident or if you feel unwell, seek medical advice immediately
(show the label where possible).
Other hazards - none

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Synonyms : Methanol-d1(methyl-d1)
Methyl-d1 Alcohol
Formula : CDH3O
Molecular Weight : 33,05 g/mol
Component Concentration
Methan-d1-ol
CAS-No. 4206-31-9 -

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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. Take victim immediately to hospital. 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
Gastrointestinal disturbance, May cause convulsions.
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
Wear respiratory protection. 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.

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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.
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

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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
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).

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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 no data available
point
f) Initial boiling point and 65,4 °C - lit.
boiling range
g) Flash point 11 °C - closed cup
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 0,814 g/mL at 25 °C0,814 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

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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
no data available
Hazardous decomposition products

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Section 11. TOXICOLOGICAL INFORMATION
Information on toxicological effects
Acute toxicity
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
Causes damage to organs.
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Potential health effects
Inhalation
Toxic if inhaled. May cause respiratory tract irritation.
Ingestion Toxic if swallowed.
Skin
Toxic if absorbed through skin. May cause skin irritation.
Eyes May cause eye irritation.
Signs and Symptoms of Exposure
Gastrointestinal disturbance, May cause convulsions.
Additional Information
RTECS: Not available

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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
no data available
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: 1230 IMDG: 1230 IATA: 1230
UN proper shipping name
ADR/RID: METHANOL
IMDG: METHANOL
IATA: Methanol
Transport hazard class(es)
ADR/RID: 3 (6.1) IMDG: 3 (6.1) IATA: 3 (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

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SECTION 15 - REGULATORY INFORMATION
N/A

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  deuteriomethanol 在 氢碘酸 作用下， 生成 碘甲烷-d1
  参考文献：
  名称：

  Raman spectra of selectively deuterated tetramethylammonium ions—I. Methyl deformation vibrations

  摘要：

  DOI：

  10.1016/0584-8539(82)80161-x
• 作为产物：
  描述：

  N,N-二甲基甲酰胺-d7 在 二氯二茂钛 、 sodium tetrahydroborate 作用下， 生成 deuteriomethanol
  参考文献：
  名称：

  The species prepared from sodium borohydride and N,N-dimethylformamide reduces or dimethylaminates organic halides

  摘要：

  DOI：

  10.1021/jo00070a045
• 作为试剂：
  描述：

  7-甲氧基-2,2-二甲基苯并二氢吡喃-4-酮 在 吡啶 、 氘氧化钠 lithium aluminium tetrahydride 、 deuteriomethanol 、 重水 、 三氟乙酸酐 作用下， 以 1,4-二氧六环 、 乙醚 为溶剂， 反应 17.0h， 生成 precocene I-3-²H
  参考文献：
  名称：

  Kinetics and mechanism of solvolysis of Precocene I 3,4-oxide: change in rate-determining step and trapping of an intermediate in an epoxide solvolysis reaction

  摘要：

  DOI：

  10.1021/ja00223a027

文献信息

• The Alkylation and Reduction of Heteroarenes with Alcohols Using Photoredox Catalyzed Hydrogen Atom Transfer via Chlorine Atom Generation
  作者：Montserrat Zidan、Avery O. Morris、Terry McCallum、Louis Barriault

  DOI：10.1002/ejoc.201900786

  日期：2020.3.15

  The alkylation of N‐heteroarenes using primary alcohols and ethers as radical precursors. The corresponding alkyl radical is formed via hydrogen atom transfer (HAT) process with a photoredox catalyzed chlorine atom generation as HAT agent. Furthermore, we explore the reduction of the heteroarenes when secondary alcohols are employed, giving moderate to high yields.

  N-杂芳烃的烷基化，使用伯醇和醚作为自由基前体。相应的烷基通过氢原子转移（HAT）过程形成，其中光氧化还原催化的氯原子生成为HAT试剂。此外，我们探索了使用仲醇时杂芳烃的减少，从而获得中等至高收率。
• Iridium-Catalyzed, Intermolecular Hydroamination of Unactivated Alkenes with Indoles
  作者：Christo S. Sevov、Jianrong (Steve) Zhou、John F. Hartwig

  DOI：10.1021/ja412116d

  日期：2014.2.26

  The addition of an N-H bond to an olefin is the most direct route for the synthesis of alkylamines. Currently, intermolecular hydroamination is limited to reactions of a narrow range of reagents containing N-H bonds or activated alkenes, and all the examples of additions to unactivated alkenes require large excesses of alkene. We report intermolecular hydroamination reactions of indoles with unactivated

  将NH键加成到烯烃上是合成烷基胺的最直接途径。目前，分子间加氢胺化仅限于包含 NH 键或活化烯烃的窄范围试剂的反应，并且所有添加到未活化烯烃的例子都需要大量过量的烯烃。我们报告了吲哚与未活化烯烃的分子间加氢胺化反应。反应发生时只有 1.5 当量的烯烃，仅以良好的产率形成 N-烷基吲哚。催化剂静止状态的表征、动力学数据、标记研究和计算数据表明，通过将烯烃插入 N-吲哚基配合物的 Ir-N 键中发生加成，并且这种插入反应比将烯烃插入 Ir 中更快异构 C-2-吲哚基复合物的 -C 键。
• Transient in situ DRIFTS investigation of CO2 hydrogenation to methanol over unsupported CuGa catalysts
  作者：Shuanglin Zhang、Yan Shao、Huanhao Chen、Xiaolei Fan

  DOI：10.1002/cctc.202400539

  日期：——

  Transient in situ DRIFTS investigation of CO2 hydrogenation to methanol over unsupported CuGa and CuGaN (with N doping) catalysts was conducted. N doping could possibly promote the formation of Cu+ sites and weak the CO interaction on catalyst surface, while prohibited the reduction of Ga2O3 to oxygen-deficient Ga2O3-x. H2/D2 isotope exchange SSITKA results confirm that the Cu+-bound formates could

  在无载体的CuGa和CuGaN（具有N掺杂）催化剂上进行了CO 2加氢生成甲醇的瞬态原位DRIFTS研究。 N掺杂可能促进Cu +位点的形成并减弱催化剂表面的CO相互作用，同时抑制Ga 2 O 3还原为缺氧的Ga 2 O 3- x 。 H 2 /D 2同位素交换SSITKA结果证实Cu +结合甲酸盐可能作为甲醇合成的关键中间体。
• Microwave Spectrum, Barrier to Internal Rotation, and Structure of Methyl Formate
  作者：R. F. Curl

  DOI：10.1063/1.1730232

  日期：1959.6

  Rotational constants have been assigned to the following isotopic species of methyl formate by investigation of their microwave spectra: HCOOCH3, DCOOCH3, HCOOCH2D, HCOOCD3, HC13OOCH3, HCOOC13H3, HCO18OCH3, and HCOO18CH3. The following structural parameters were obtained from these rotational constants: r (C=O) = 1.200±0.01 A, r (C–O carboxyl) = 1.334±0.01 A, r (C–O methoxyl) = 1.437±0.01 A, r (C–H carboxyl) = 1.101±0.01 A, r (C–H methyl) = 1.086±0.015 A, ∠O=C–O=125°52′±1°, ∠H–C–O (carboxyl) = 109°18′±1°, ∠C–O–C = 114°47′±1°, and ∠H–C–H = 110°40′±1.5°. The carbon-oxygen skeleton is planar with the methyl group cis to the carboxyl oxygen. The methyl group axis has been assumed to be along the C–O (methoxyl) bond, although some evidence suggests that it may be tilted. The barrier to internal rotation of the methyl group was calculated from the splittings observed in the rotational transitions of the ground torsional state for several isotopic species and found to be 1190±40 cal/mole. The dipole moment was calculated from the observed Stark effect and found to be 1.77±0.03D. The dipole moment lies at an angle of 39.4±2° from the C=O bond and roughly on the line between the ester oxygen and the carboxyl oxygen.
• Asymmetric induction in reactions employing enolates generated from cyclic organo transition metal acyl complexes
  作者：Klaus H. Theopold、Paul N. Becker、Robert G. Bergman

  DOI：10.1021/ja00383a054

  日期：1982.9