Deuterated methanol
methanol-d4
CAS: 811-98-3
Molecular Formula: CD4O
Deuterated methanol - Names and Identifiers
| Name | methanol-d4 |
| Synonyms | methanol-d4 (2H4)methanol Methyl Alcohol-d4 Perdeuteromethanol Deuterated methanol Methyl-d3 alcohol-d (~2~H_3_)methan(~2~H)ol |
| CAS | 811-98-3 |
| EINECS | 212-378-6 |
| InChI | InChI=1/CH4O/c1-2/h2H,1H3/i1D3,2D |
| InChIKey | OKKJLVBELUTLKV-MZCSYVLQSA-N |
Deuterated methanol - Physico-chemical Properties
| Molecular Formula | CD4O |
| Molar Mass | 36.07 |
| Density | 0.888g/mLat 25°C(lit.) |
| Melting Point | -99 °C |
| Boling Point | 65.4°C(lit.) |
| Flash Point | 52°F |
| Water Solubility | Miscible with water, ethanol, ether, acetone and chloroform. |
| Vapor Presure | 129 hPa (20 °C) |
| Appearance | Liquid |
| Specific Gravity | 0.89 |
| Color | Colorless |
| Exposure Limit | ACGIH: TWA 200 ppm; STEL 250 ppm (Skin)OSHA: TWA 200 ppm(260 mg/m3)NIOSH: IDLH 6000 ppm; TWA 200 ppm(260 mg/m3); STEL 250 ppm(325 mg/m3) |
| BRN | 1733278 |
| Storage Condition | no restrictions. |
| Stability | Stable. Incompatible with moisture, acids, acid chlorides, acid anhydrides, oxidizing agents, reducing agents, alkali metals. Highly flammable. |
| Explosive Limit | 5.5-36.5%(V) |
| Refractive Index | n20/D 1.326(lit.) |
Deuterated methanol - Risk and Safety
| Risk Codes | R11 - Highly Flammable R23/24/25 - Toxic by inhalation, in contact with skin and if swallowed. R39/23/24/25 - |
| Safety Description | S7 - Keep container tightly closed. S16 - Keep away from sources of ignition. 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 whenever possible.) |
| UN IDs | UN 1230 3/PG 2 |
| WGK Germany | 1 |
| RTECS | PC1400000 |
| FLUKA BRAND F CODES | 10-21 |
| TSCA | Yes |
| HS Code | 28459000 |
| Hazard Class | 3 |
| Packing Group | II |
| Toxicity | LD50 orally in Rabbit: 5628 mg/kg LD50 dermal Rabbit 17100 mg/kg |
Deuterated methanol - Reference Information
| EPA chemical substance information | information provided by: ofmpeb.epa.gov (external link) |
| Overview | Deuterated methanol is an important chemical starting material and deuterated drug intermediate. In chemical synthesis, it is a commonly used nuclear magnetic resonance hydrogen spectrum detection reagent, which is widely used in experimental research work. In recent years, deuterated drugs have become a hot spot in drug research, and Deuterated methanol has been widely used in the research of deuterated drugs. At present, there are many deuterated drugs in clinical research, such as deuterated butylated benzene, deuterated venlafaxine, deuterated tofacitinib, deuterium instead of cargrel, deuterated drugs such as deuterated pirfenidone, deuterated paroxetine, and deuterated atazanavir. |
| Application | deuterated dimethylamine salt is a widely used organic chemical raw materials, commonly used in the production of pharmaceuticals, synthesis of pesticide intermediates, which can be used as deuterated raw materials to synthesize deuterated drugs, Deuterated methanol can be used to prepare deuterated dimethylamine salt. Deuterated methanol is mainly used as a nuclear magnetic resonance reagent, pharmaceutical and synthetic, photoelectric material modification, laboratory reagents, chemicals, scientific research, detection and so on. |
| preparation | A preparation method for providing perdeuterated methanol, specifically: opening valves for deuterium and carbon monoxide, premixing was performed at a controlled volume ratio of 1:1 (deuterium and carbon monoxide were 2kg and 14kg, respectively, for a total of 16kg). Through a catalyst bed of oxidized gold: platinum oxide: Rhodium oxide = 1:3:2 (mass ratio) at 210-380 °c at a pressure of MPA at a rate of 2L/sec, after 24 hours of continuous circulation reaction, the reaction solution of whole Deuterated methanol was obtained in the separation kettle, and the obtained reaction solution was subjected to rectification to obtain whole Deuterated methanol: 3.2, with a yield of 35.5%,GC purity was 99.8%. Theoretical values of elemental analysis: C 33.30%, D 22.34%, O 44.36%; Measured values: C 33.32%, D 22.33%, O 44.35%. |
| Use | Deuterated methanol is a labeled analog of methyl alcohol, which is a common laboratory solvent, mainly used in spectroscopic techniques (UV/VIS, NMR, IR). |
| autoignition temperature | 440°C |
Last Update：2024-04-09 02:00:12
