四甲脲-d12 - CAS号 51219-89-7

物化性质

熔点：

1 °C
沸点：

174-178 °C
闪点：

65 °C
稳定性/保质期：

遵照规定使用和储存，则不会发生分解。

计算性质

辛醇/水分配系数(LogP)：

0.2
重原子数：

8
可旋转键数：

0
环数：

0.0
sp3杂化的碳原子比例：

0.8
拓扑面积：

23.6
氢给体数：

0
氢受体数：

1

安全信息

安全说明：

S45,S53
危险类别码：

R61

SDS

SDS：a33bb1bfe4884da0184ca4b69d97d746

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Name:	Tetramethylurea-D12 99+ Atom % D Material Safety Data Sheet
Synonym:	None Known
CAS:	51219-89-7

Section 1 - Chemical Product MSDS Name:Tetramethylurea-D12 99+ Atom % D Material Safety Data Sheet
Synonym:None Known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
51219-89-7	Tetramethylurea-D12	99+%	257-062-9

Hazard Symbols: T
Risk Phrases: 61

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
May cause harm to the unborn child.Hygroscopic (absorbs moisture from the air).The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation. May cause chemical conjunctivitis and corneal damage.
Skin:
May cause skin irritation. May cause cyanosis of the extremities.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Aspiration may lead to pulmonary edema. Inhalation at high concentrations may cause CNS depression and asphixiation.
Chronic:
Effects may be delayed. Possible risk of harm to the unborn child.

Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid. Do NOT use mouth-to-mouth resuscitation.
Notes to Physician:

Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Will burn if involved in a fire. Use water spray to keep fire-exposed containers cool. Combustible liquid. Vapors may be heavier than air.
They can spread along the ground and collect in low or confined areas. Containers may explode when heated. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam. Use water spray to cool fire-exposed containers. Use agent most appropriate to extinguish fire.

Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Remove all sources of ignition. Use a spark-proof tool. Provide ventilation.

Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Use only in a well-ventilated area.
Use with adequate ventilation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Avoid contact with skin and eyes. Empty containers retain product residue, (liquid and/or vapor), and can be dangerous. Keep container tightly closed.
Keep away from heat, sparks and flame. Avoid ingestion and inhalation. Do not pressurize, cut, weld, braze, solder, drill, grind, or expose empty containers to heat, sparks or open flames.
Storage:
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Store protected from moisture.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 51219-89-7: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Liquid
Color: Clear colourless liquid
Odor: pleasant odor - faint odor
pH: Not available.
Vapor Pressure: 13.3 hPa @61 deg C
Viscosity: 1.5mPa's@20d
Boiling Point: 174-178 deg C @ 760mmHg
Freezing/Melting Point: -1 deg C
Autoignition Temperature: Not available.
Flash Point: 65 deg C ( 149.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: Miscible.
Specific Gravity/Density:
Molecular Formula: C5D12N2O
Molecular Weight: 128.1808

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions. Hygroscopic: absorbs moisture or water from the air.
Conditions to Avoid:
Incompatible materials, ignition sources, excess heat, exposure to moist air or water.
Incompatibilities with Other Materials:
Moisture, oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 51219-89-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Tetramethylurea-D12 - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION

Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION

IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: T
Risk Phrases:
R 61 May cause harm to the unborn child.
Safety Phrases:
S 53 Avoid exposure - obtain special instructions
before use.
S 24/25 Avoid contact with skin and eyes.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 51219-89-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 51219-89-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 51219-89-7 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

作为反应物：

描述：

四甲脲-d12 在草酰氯作用下，以甲苯为溶剂，反应 23.0h，以99%的产率得到

参考文献：

名称：

Isotopic Probing of Molecular Oxygen Activation at Copper(I) Sites

摘要：

Copper-dioxygen (CUO2) adducts are frequently proposed as intermediates in enzymes, yet their electronic and vibrational structures have not always been understood. [Cu(eta(1)-O-2)TMG(3)tren](+) (TMG(3)-tren = 1,1,1-tris{2-[N-2-(1,1,3,3-tetramethylguanidino)]ethyl}amine) features end-on (eta(1)) O-2 coordination in the solid state. Described here is an investigation of the compound's solution properties by nuclear magnetic resonance spectroscopy, density functional calculations, and oxygen isotope effects. The study yields two major findings. First, [CU(eta(1)-O-2)TMG(3)tren](+) is paramagnetic due to a triplet electronic structure; this is in contrast to other copper compounds where O-2 is bound in a side-on manner. Second, the oxygen equilibrium isotope effect upon O-2 binding to copper(I) (O-18 EIE equivalent to K((OO)-O-16-O-16)IK((OO)-O-16-O-18) = 1.0148 +/- 0.0012) is significantly larger than those determined for iron and cobalt eta(1)-O-2 adducts. This result is suggested to reflect greater ionic (Cu-II-O-2(-1)) character within the valence bond description. A revised interpretation of the physical origins of the O-18 ElEs upon O-2 binding to redox metals is also advanced along with experimental data that should be used as benchmarks for interpreting O-18 kinetic isotope effects upon enzyme reactions.

DOI：

10.1021/ja074620c
作为产物：

描述：

氘代碘甲烷、尿素在氢氧化钾作用下，以二甲基亚砜为溶剂，反应 1.0h，以32%的产率得到四甲脲-d12

参考文献：

名称：

Phosphaalkenes with Inverse Electron Density: Electrochemistry, Electron Paramagnetic Resonance Spectra, and Density Functional Theory Calculations of Aminophosphaalkene Derivatives

摘要：

Cyclic voltammetry of Mes*P=C(NMe2)(2) (1) and Mes*P=C(CH3)NMe2 (2) shows that, in solution in DME, these compounds are reversibly oxidized at 395 and 553 mV, respectively. Electrochemical oxidation or reaction of 1 (or 2) with [Cp2Fe]PF6 leads to the formation of the corresponding radical cation, which was characterized by its electron paramagnetic resonance (EPR) spectra. Experimental P-31 and C-13 isotropic and anisotropic coupling constants agree with density functional theory (DFT) calculations showing that the unpaired electron is strongly localized on the phosphorus atom, in accord with the description Mes*P-.-(C(NMe2)(2))(+). Electrochemical reduction of 1 is essentially irreversible and leads to a radical species largely delocalized on the C(NMe2)(2) moiety; this neutral radical results from the protonation of the phosphorus atom and corresponds to Mes*(H)P-C-.(NMe2)(2). No paramagnetic species is obtained by reduction of 2. The presence of the amino groups, responsible for the inverted electron distribution at the P-C double bond (P--C+), confers on 1 and 2 redox properties that are in very sharp contrast with those observed for phosphaalkenes with a normal pi electron distribution (P+-C-): no detection of the radical anion but easy formation of a rather persistent radical cation. For 1, this radical cation could even be isolated as a powder, 1(.+)PF(6)(-). As shown by DFT calculations, this behavior is consistent with the decrease of the double bond character of the phosphoruscarbon bond caused by the presence of the amino groups.

DOI：

10.1021/jp030023a

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文献信息

Isotopic Probing of Molecular Oxygen Activation at Copper(I) Sites

作者：Michael P. Lanci、Valeriy V. Smirnov、Christopher J. Cramer、Ekaterina V. Gauchenova、Jörg Sundermeyer、Justine P. Roth

DOI：10.1021/ja074620c

日期：2007.11.28

Copper-dioxygen (CUO2) adducts are frequently proposed as intermediates in enzymes, yet their electronic and vibrational structures have not always been understood. [Cu(eta(1)-O-2)TMG(3)tren](+) (TMG(3)-tren = 1,1,1-tris2-[N-2-(1,1,3,3-tetramethylguanidino)]ethyl}amine) features end-on (eta(1)) O-2 coordination in the solid state. Described here is an investigation of the compound's solution properties by nuclear magnetic resonance spectroscopy, density functional calculations, and oxygen isotope effects. The study yields two major findings. First, [CU(eta(1)-O-2)TMG(3)tren](+) is paramagnetic due to a triplet electronic structure; this is in contrast to other copper compounds where O-2 is bound in a side-on manner. Second, the oxygen equilibrium isotope effect upon O-2 binding to copper(I) (O-18 EIE equivalent to K((OO)-O-16-O-16)IK((OO)-O-16-O-18) = 1.0148 +/- 0.0012) is significantly larger than those determined for iron and cobalt eta(1)-O-2 adducts. This result is suggested to reflect greater ionic (Cu-II-O-2(-1)) character within the valence bond description. A revised interpretation of the physical origins of the O-18 ElEs upon O-2 binding to redox metals is also advanced along with experimental data that should be used as benchmarks for interpreting O-18 kinetic isotope effects upon enzyme reactions.
Phosphaalkenes with Inverse Electron Density: Electrochemistry, Electron Paramagnetic Resonance Spectra, and Density Functional Theory Calculations of Aminophosphaalkene Derivatives

作者：Patrick Rosa、Cyril Gouverd、Gérald Bernardinelli、Théo Berclaz、Michel Geoffroy

DOI：10.1021/jp030023a

日期：2003.6.1

Cyclic voltammetry of Mes*P=C(NMe2)(2) (1) and Mes*P=C(CH3)NMe2 (2) shows that, in solution in DME, these compounds are reversibly oxidized at 395 and 553 mV, respectively. Electrochemical oxidation or reaction of 1 (or 2) with [Cp2Fe]PF6 leads to the formation of the corresponding radical cation, which was characterized by its electron paramagnetic resonance (EPR) spectra. Experimental P-31 and C-13 isotropic and anisotropic coupling constants agree with density functional theory (DFT) calculations showing that the unpaired electron is strongly localized on the phosphorus atom, in accord with the description Mes*P-.-(C(NMe2)(2))(+). Electrochemical reduction of 1 is essentially irreversible and leads to a radical species largely delocalized on the C(NMe2)(2) moiety; this neutral radical results from the protonation of the phosphorus atom and corresponds to Mes*(H)P-C-.(NMe2)(2). No paramagnetic species is obtained by reduction of 2. The presence of the amino groups, responsible for the inverted electron distribution at the P-C double bond (P--C+), confers on 1 and 2 redox properties that are in very sharp contrast with those observed for phosphaalkenes with a normal pi electron distribution (P+-C-): no detection of the radical anion but easy formation of a rather persistent radical cation. For 1, this radical cation could even be isolated as a powder, 1(.+)PF(6)(-). As shown by DFT calculations, this behavior is consistent with the decrease of the double bond character of the phosphoruscarbon bond caused by the presence of the amino groups.

四甲脲-d12 | 51219-89-7

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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