氟甲烷-13C | 20666-44-8

• 物质功能分类: 无机化工 - 氢、氮、氧等工业气体
• 分子结构分类: 有机化合物 - 有机卤素化合物 - 卤代烷
• 中文名称: 氟甲烷-13C
• 中文别名: 甲基氟-13C
• 英文名称: [13C]methyl fluoride
• 英文别名: <13C>-methyl fluoride；[(13)C]fluoromethane；methyl fluoride-13C；fluoro-[¹³C]methane；<¹³C>-Methylfluorid；<¹³C>Methylfluorid；fluoro(113C)methane
• CAS: 20666-44-8
• 化学式: CH₃F
• 分子量: 35.0222
• InChiKey: NBVXSUQYWXRMNV-OUBTZVSYSA-N

物化性质

• 熔点：
  −141.8 °C(lit.)
• 沸点：
  −77.9 °C(lit.)
• 蒸气密度：
  1.231 (vs air)
• 稳定性/保质期：
  按规定使用和贮存的不会分解，避氧化物、化学活性金属如钾、铝、镁、锌，以及热、火焰等。

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 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：
  0
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 危险品标志：
  F+
• 安全说明：
  S16,S33
• 危险类别码：
  R12
• 危险标志：
  GHS02,GHS04
• 危险品运输编号：
  UN 2454 2.1
• 危险性描述：
  H220,H280
• 危险性防范说明：
  P210,P377,P381,P410 + P403
• 储存条件：
  请将药品存放在密闭、阴凉、干燥的地方。

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : Fluoromethane-13C
CAS-No. : 20666-44-8

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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 gases (Category 1)
Gases under pressure (Liquefied gas)
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Extremely flammable.
Label elements
Labelling according Regulation (EC) No 1272/2008 [CLP]
Pictogram
Signal word Danger
Hazard statement(s)
Extremely flammable gas.
Contains gas under pressure; may explode if heated.
Precautionary statement(s)
Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P410 + P403 Protect from sunlight. Store in a well-ventilated place.
Supplemental Hazard none
Statements
According to European Directive 67/548/EEC as amended.
Hazard symbol(s)
R-phrase(s)
R12 Extremely flammable.
S-phrase(s)
S16 Keep away from sources of ignition - No smoking.
S33 Take precautionary measures against static discharges.
Other hazards - none

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Synonyms : Methyl-13Cfluoride
Formula : 13CH3F
Molecular Weight : 35,03 g/mol

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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
Flush eyes with water as a precaution.
If swallowed
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
narcosis, Acts as a simple asphyxiant by displacing air., Dizziness, Disorientation, Headache, excitement,
Central nervous system depression, To the best of our knowledge, the chemical, physical, and
toxicological properties have not been thoroughly investigated.
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, Hydrogen fluoride
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
Avoid breathing vapors, mist or gas. Ensure adequate ventilation. Evacuate personnel to safe areas.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Clean up promptly by sweeping or vacuum.
Reference to other sections
For disposal see section 13.

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Section 7. HANDLING AND STORAGE
Precautions for safe handling
Normal measures for preventive fire protection.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Contents under pressure.
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
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
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
impervious 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: Liquefied gas
Colour: colourless
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing Melting point/range: -141,8 °C - lit.
point
f) Initial boiling point and -77,9 °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 Upper explosion limit: 10 %(V)
flammability or Lower explosion limit: 5,0 %(V)
explosive limits
k) Vapour pressure 58,9 hPa at 21,1 °C
l) Vapour density 1,21 - (Air = 1.0)
m) Relative density no data available
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
no data available
Incompatible materials
Strong oxidizing agentsStrong oxidizing agents, Chemically active metals, Potassium, Aluminum,
Magnesium, Zinc
Hazardous decomposition products
Other decomposition products - no data available

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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
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
no data available
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Potential health effects
Inhalation May be harmful if inhaled. May cause respiratory tract irritation.
Ingestion May be 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
narcosis, Acts as a simple asphyxiant by displacing air., Dizziness, Disorientation, Headache, excitement,
Central nervous system depression, To the best of our knowledge, the chemical, physical, and
toxicological properties have not been thoroughly investigated.
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
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.

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Section 14. TRANSPORT INFORMATION
UN number
ADR/RID: 2454 IMDG: 2454 IATA: 2454
UN proper shipping name
ADR/RID: METHYL FLUORIDE
IMDG: METHYL FLUORIDE
IATA: Methyl fluoride
Passenger Aircraft: Not permitted for transport
Transport hazard class(es)
ADR/RID: 2.1 IMDG: 2.1 IATA: 2.1
Packaging group
ADR/RID: - IMDG: - IATA: -
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

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  氟甲烷-13C 、 铬 以 neat (no solvent, gas phase) 为溶剂， 生成 (methyl-13C)chromium(II) fluoride
  参考文献：
  名称：

  CH 3 -CrF，CH 2 WHF和CH⋮WH 2 F分子的红外光谱：通过α氢转移进行可逆的光化学互变

  摘要：

  通过在过量的氩气中缩合过程中激光烧蚀的金属原子与甲基氟的反应形成了6族甲基金属氟化物，亚甲基和亚甲基二炔配合物（CH 3 -MF，CH 2 MHF和CH⋮MH 2 F），并且已被鉴定出通过矩阵红外光谱。CH 3 -CrF分子更加稳定，并且是唯一发现Cr的产物，并且观察到Mo的所有三个可比较的能量产物，但只有更稳定的CH 2 WHF和CH⋮WH 2F形式的W被俘获。由于碳和金属原子之间的α氢转移，最后一个分子是光可逆的。亚甲基络合物是在紫外线（240-380 nm）照射下形成的，但以亚甲基络合物为代价，而该过程在可见光照射（λ> 420 nm）上是相反的。计算表明，一个α-H朝金属原子变形，这提供了在亚甲基基态分子中强烈的扰动相互作用的证据。

  DOI：

  10.1021/om050613q
• 作为产物：
  描述：

  (methyl-¹³C) 4-methylbenzenesulfonate 、 氟化钾，无水 以64%的产率得到
  参考文献：
  名称：

  COHEN, I.;SHULMAN, J.;POPOWICZ, A.;ISHIDA, TAKANOBU, J. LABELLED COMPOUNDS AND RADIOPHARM., 1982, 19, N 5, 631-637

  摘要：

  DOI：

文献信息

• Methylidyne Complexes Prepared by Reactions of Laser-Ablated Os Atoms with Methane, Methyl Halides, and Ethane: Observation of the C—H and Os—H Stretching Absorptions
  作者：Han-Gook Cho、Lester Andrews

  DOI：10.1021/om701041u

  日期：2008.4.1

  Simple Os carbyne complexes (HC≡OsH3, HC≡OsH2F, HC≡OsH2Cl, HC≡OsH2Br, and CH3C≡OsH3) are produced in reactions of laser-ablated Os atoms with small alkanes and methyl halides via oxidative C−H insertion and α-hydrogen migration. The diagnostic methylidyne C—H stretching absorptions of HC≡OsH3 and its halide derivatives are observed about 200 cm−1 above the precursor C—H stretching bands, and the frequencies

  简单锇卡宾络合物（HC≡OsH 3，HC≡OsH 2女，HC≡OsH 2氯，HC≡OsH 2 Br和CH 3 C≡OsH 3）在与小烷烃和激光烧蚀锇原子的反应所产生的甲基卤化物通过氧化的CH插入和α-氢迁移。在前体CH伸缩带上方约200 cm -1处观察到HC = OsH 3及其卤化物衍生物的诊断性亚甲基CHH伸缩吸收，其频率与CH键杂交中的s特性一致。的次甲基络合物所有已经计算Ç小号结构，特别是HC≡OsH 3和CH3个C≡OsH 3络合物具有两个等价较短和较长的一个OS-H键，平行于Re的类似配合物的情况下。在异常低的频率下强大的独特Os-H拉伸吸收可以追溯到双重占据的HOMO中长Os-H键和反键特性的拉伸模式。
• Infrared Spectra of Platinum Insertion and Methylidene Complexes Prepared in Oxidative C−H(X) Reactions of Laser-Ablated Pt Atoms with Methane, Ethane, and Halomethanes
  作者：Han-Gook Cho、Lester Andrews

  DOI：10.1021/om801077x

  日期：2009.3.9

  the similar Pt−H and Pt−F bond energies. The formation of small Pt carbenes also reveals that high oxidation-state complexes are favored in reactions with di- and trihalomethanes as well as in previously studied reactions of Pt and tetrahalomethanes. Calculations show that endothermic HF elimination from CHF═PtHF can produce the HC≡PtF molecule, which contains a platinum−carbon triple bond.

  激光烧蚀的Pt原子与CH 4和C 2 H 6的反应通过氧化的CH插入产生CH 3 -PtH和CH 3 CH 2 -PtH，表明Pt原子是有效的CH插入剂。的亚甲基CH 2 ═PtH 2也以甲烷实验检测。另一方面，氟化甲基CH 3 F会生成CH和CH插入产物（CH 2 F-PtH和CH 3 -PtF）。CH 3 -PtF分子与化学CH 2存在光化学平衡（H）-PtF异构体在基质中，这对于插入产物是唯一的，并且CH 2 = PtHF亚甲基似乎参与了重排过程。此外，CHF═PtHCl，CHF═PtHF，和CF 2 ═PtHF是由CH的反应初级产品2 FCL，CH 2 ˚F 2和CHF 3，而CHCl═PtCl 2是从CHCl3产生3。在含氟前体的反应中，Pt-H优于Pt-F键的令人惊讶的偏好可追溯到相似的Pt-H和Pt-F键能量。小Pt碳烯的形成还表明，高氧化态络合物在与二卤代甲烷和三卤代甲烷的
• Infrared Spectra of CX₃−MnX and CX₂═MnX₂(X = H, F, Cl) Prepared in Reactions of Laser-Ablated Manganese Atoms with Halomethanes
  作者：Han-Gook Cho、Lester Andrews

  DOI：10.1021/om100791h

  日期：2011.2.14

  calculations. The Mn methylidenes have planar structures, common among early transition-metal analogues, revealing that Mn has borderline properties between the early and late transition metals. The computed C−Mn bond lengths of the carbene complexes in the quartet states (1.855−1.872 Å) are considerably shorter than those of the insertion complexes in the sextet states (2.057−2.120 Å), which is likely due to

  小锰插入（CX 3 -MnX）和亚甲基（CX 2 ═MnX 2）配合物在激光烧成的Mn原子与卤代甲烷的反应中产生，在类似的3-12组金属配合物中具有最高的多重性（六重态和四重态），并通过同位素位移和DFT频率计算在基体红外光谱中鉴定出来。Mn插入配合物的线性C-M-X结构类似于格氏试剂分子，不同于除Fe以外的其他过渡金属类似物，并且根据DFT计算，Mn-C键具有高s特性。Mn亚甲基具有早期过渡金属类似物中常见的平面结构，这表明Mn在早期过渡金属和晚期过渡金属之间具有边界性质。卡宾配合物在四重态下的计算出的C-Mn键长（1.855-1。（872Å）比六重态下的插入配合物（2.057−2.120Å）短得多，这很可能是由于半键π键阶和离子对卡宾配合物中键合的贡献很大。在第7族金属Mn和Re中，随着族群的下降，对较高氧化态产物的偏好增加的趋势最为明显。
• Infrared Spectra of Methylidynes Formed in Reactions of Re Atoms with Methane, Methyl Halides, Methylene Halides, and Ethane: Methylidyne C−H Stretching Absorptions, Bond Lengths, and s Character
  作者：Han-Gook Cho、Lester Andrews

  DOI：10.1021/ic701505w

  日期：2008.3.1

  carbyne complexes (HC identical with ReH 3, HC identical with ReH 2X, HC identical with ReHX 2, [X = F, Cl, and Br] and CH 3C identical with ReH 3) are produced by reactions of laser-ablated Re atoms with methane, methyl halides, methylene halides, and ethane via oxidative C-H(X) insertion and alpha-hydrogen migration in favor of the carbon-metal triple bond. The stabilities of the carbyne complexes relative

  of碳炔络合物（HC与ReH 3相同，HC与ReH 2X相同，HC与ReHX 2相同，[X = F，Cl和Br]和CH 3C与ReH 3相同）是通过激光烧蚀的Re原子反应生成的甲烷，甲基卤化物，卤甲烷和乙烷通过氧化CH（X）插入和α-氢迁移而有利于碳-金属三键。通过DFT计算可预测出卡宾配合物相对于其他可能产物的稳定性。在前体CH拉伸带的蓝色侧观察到与ReH 3相同的HC的诊断性亚甲基CH拉伸吸收，其频率按H，F，Cl的顺序降低且键长增加，和Br，跟随CH键杂交中s的降低。与单卤代物质相比，二卤代亚甲基具有更高的CH拉伸频率和s特征。methyl亚甲基具有C s结构，因此与ReH 3相同的HC和与ReH 3相同的CH 3C相同的HC，与WH 3与WH 3相同的亚甲基钨HC相比，具有两个相同的较短和一个较长的Re-H键。三个等价的WH债券。
• Persistent Photo-Reversible Transition-Metal Methylidene System Generated from Reaction of Methyl Fluoride with Laser-Ablated Zirconium Atoms and Isolated in a Solid Argon Matrix
  作者：Han-Gook Cho、Lester Andrews

  DOI：10.1021/ja0486115

  日期：2004.8.1

  formed for the first time by reaction of methyl fluoride and laser-ablated Zr atoms, isolated in solid argon, and investigated by means of infrared spectroscopy. Four different groups of absorptions are characterized on the basis of behaviors upon broad-band irradiation and sample annealing. Growth of Group I is accompanied by demise of Group II on irradiation with visible light (lambda > 530 nm) and vice

  首次通过甲基氟与激光烧蚀的 Zr 原子反应形成光可逆过渡金属亚甲基体系，在固体氩气中分离，并通过红外光谱进行研究。基于宽带辐射和样品退火的行为表征了四组不同的吸收。在可见光（λ > 530 nm）照射下，I 组的生长伴随着 II 组的消亡，反之亦然，在紫外光（240 < λ < 380 nm）照射下。亚甲基复合物 CH(2)=ZrHF 负责 I 组和 II 组处于不同的单线态-三线态自旋状态或氩气矩阵包装配置。基单线态通过激动相互作用稳定。另一方面，由格氏型化合物 CH(3)-ZrF 产生的第 III 组，在紫外线照射（λ > 380 nm）后消失，通过消除 α-H 增加 CH(2)=ZrHF 的浓度。甲基氟的片段如 CH(2)F 基团包含第 IV 族。对亚烷基配合物和其他似是而非的产物进行了理论计算，并将结果与​​实验频率进行了比较。