Deuterotrichloromethane
Chloroform-d
CAS: 865-49-6
Molecular Formula: CCl3D
Deuterotrichloromethane - Names and Identifiers
| Name | Chloroform-d |
| Synonyms | Chloroform-d Chloroform D1 Trichloro(2H)methane trichloro(~2~H)methane Deuterotrichloromethane trichloro-deuterio-methane Chloroformdiosotopicpurity Chloroformdisotopicpuritytetramethylsilane |
| CAS | 865-49-6 |
| EINECS | 212-742-4 |
| InChI | InChI=1/CHCl3/c2-1(3)4/h1H/i1D |
| InChIKey | HEDRZPFGACZZDS-MICDWDOJSA-N |
Deuterotrichloromethane - Physico-chemical Properties
| Molecular Formula | CCl3D |
| Molar Mass | 120.38 |
| Density | 1.500g/mLat 25°C(lit.) |
| Melting Point | −64°C(lit.) |
| Boling Point | 60.9°C(lit.) |
| Flash Point | 62°C |
| Solubility | Miscible with organic solvents, ethyl acetate and acetone. |
| Vapor Presure | 211 hPa (20 °C) |
| Appearance | Transparent liquid |
| Specific Gravity | 1.505 |
| Color | White to beige |
| Exposure Limit | ACGIH: TWA 10 ppmOSHA: Ceiling 50 ppm(240 mg/m3)NIOSH: IDLH 500 ppm; STEL 2 ppm(9.78 mg/m3) |
| BRN | 1697633 |
| Storage Condition | Store at +2°C to +8°C. |
| Stability | Stable. Incompatible with strong bases, alkali metals, aluminium, magnesium, strong oxidizing agents. |
| Sensitive | Moisture Sensitive |
| Refractive Index | n20/D 1.444(lit.) |
| MDL | MFCD00000827 |
| Use | For NMR |
Deuterotrichloromethane - Risk and Safety
| Risk Codes | R22 - Harmful if swallowed R38 - Irritating to the skin R40 - Limited evidence of a carcinogenic effect R48/20/22 - R48/20 - R36/38 - Irritating to eyes and skin. R20/22 - Harmful by inhalation and if swallowed. R63 - Possible risk of harm to the unborn child |
| Safety Description | 36/37 - Wear suitable protective clothing and gloves. |
| UN IDs | UN 1888 6.1/PG 3 |
| WGK Germany | 2 |
| HS Code | 28459000 |
| Hazard Class | 6.1 |
| Packing Group | III |
| Toxicity | LD50 orally in Rabbit: 695 mg/kg LD50 dermal Rabbit > 3980 mg/kg |
Deuterotrichloromethane - Introduction
Solubility in water: 8.2g/L (20°C)
Last Update：2022-10-16 17:29:26
Deuterotrichloromethane - Reference Information
| LogP | 1.5-1.6 at 20-23℃ and pH9 |
| surface tension | 72.3mN/m at 998.5mg/L and 20 ℃ |
| EPA chemical substance information | information provided by: ofmpeb.epa.gov (external link) |
| deuterated solvent | deuterated chloroform (CDCl3) is a deuterated product of chloroform, a deuterated solvent. Colorless liquid. Used for NMR; Nuclear magnetic instrument reagents. The reason for use is that it has a good solubility for the sample; Its residual signal peak does not interfere with the Signal Peak of the sample. The residual proton signal for deuterated chloroform is at 7.26ppm; The possible residual water peak is at 1.56ppm. |
| purpose | deuterated chloroform is a reagent for nuclear magnetic equipment; Organic synthesis raw materials, mainly used to produce Freon (F-21, F-22, f-23), dyes and drugs, in medicine, commonly used as anesthetics. They can be used as solvents and extractants for antibiotics, perfumes, oils, resins, and rubbers. Mixing with carbon tetrachloride can be made into a non-frozen fire-resistant liquid. It is also used as a propellant for aerosol, a fumigant for grain, and a standard solution for calibrating the temperature. Industrial products usually add a small amount of ethanol, so that the formation of phosgene and ethanol to produce non-toxic diethyl carbonate. Before using industrial products, a small amount of concentrated sulfuric acid can be added and washed with water after shaking. After drying with calcium chloride or potassium carbonate, ethanol-free chloroform can be obtained. reagent for NMR instrument. for NMR |
| preparation | add 200g of hexachloroacetone and 30g of calcium oxide to a 500 tri-port bottle with a reflux condenser, 10g of heavy water was added dropwise with stirring, the addition was completed in about 10 minutes, the temperature was raised to 110 ℃ for about 8 hours, and the reaction was completed. The reaction was changed to a distillation unit, and fractions at 60-61 ℃ were collected, 115g of deuterated chloroform (colorless transparent liquid) was obtained in a yield of 95.8%. |
| Chemical shift-NMR analysis | in hydrogen NMR, the chemical shift of deuterated chloroform is 7.26ppm. When using a deuterated reagent without a standard (tetramethylsilane), calibration can be performed with the peak of deuterated chloroform. In the carbon spectrum, the middle peak of the triple peak of deuterated chloroform is used as the standard Peak, which is a common method, but the displacement of this intermediate peak is different, for example, in J. Org. Chem. In 3417, 3422-77.0, the shift of this peak was set at ppm (chemical shifts are reported relative to the central peak of CDCl3 at77.0 ppm). Org. Chem. In 7512, 7515-77.16±0.06, the authors studied in detail the chemical shifts of common solvents, where the chemical shift of deuterated chloroform was reported to be ppm. In general, the deviation of the chemical shift of the carbon spectrum is small, and the chemical shift (Middle Peak) of deuterated chloroform can be considered to be 77.23ppm. This value is not an absolute authoritative value and is for reference only. |
| deuterated chloroform water peak | different deuterated reagent in the water peak position is not the same. The water peak of heavy water is about 4.67 ppm. There is a trend that the more the amount of water goes to the lower field. Deuterated chloroform and water are less soluble and have a lower water content, so they are around 1.59 ppm. Deuterated acetone about 2.8 ppm, deuterated dimethyl sulfoxide water peak about 3.4 ppm. If water is added in deuterated acetone, the water summit gradually moves to the low field and finally stops near about 4.7 ppm. |
Last Update：2024-04-10 22:29:15
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