Benzene-D6 CAS 1076-43-3
Introduction：Basic information about Benzene-D6 CAS 1076-43-3, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
Benzene-D6 Basic information
| Product Name: | Benzene-D6 |
| Synonyms: | (2H6)benzene;D6-Benzene;hexadeuterio-benzene;Hexadeuterobenzol;Perdeuteratedbenzene;Perdeuterobenzene;Benzene-d6, with 0.03% TMS, 99.6 atom% D;BenzeneD6>99.6%(+0.03%tms) |
| CAS: | 1076-43-3 |
| MF: | C6D6 |
| MW: | 84.15 |
| EINECS: | 214-061-8 |
| Product Categories: | Analytical Chemistry;Deuterated Compounds for NMR;NMR Spectrometry;600 Series Wastewater Methods;EPA;Method 624;Benzene-d6;Aldrich High Purity NMR Solvents for Routine NMR;Alphabetical Listings;B;High Throughput NMR;Labware;NMR;NMR Solvents;NMR Solvents and Reagents;Routine NMR;Solvent by Application;Solvents;Solvents for High Throughput NMR;Spectroscopy Solvents (IR;Stable Isotopes;Tubes and Accessories;UV/Vis) |
| Mol File: | 1076-43-3.mol |
Benzene-D6 Chemical Properties
| Melting point | 6.8 °C(lit.) |
| Melting point | 5,5°C |
| Boiling point | 79.1 °C(lit.) |
| Boiling point | 80,1°C |
| density | 0.950 g/mL at 25 °C(lit.) |
| density | d = 0,95 |
| vapor pressure | 101 hPa (20 °C) |
| refractive index | n |
| Fp | 12 °F |
| storage temp. | no restrictions. |
| solubility | Miscible with most organic solvents. |
| form | Liquid |
| color | Colorless |
| Specific Gravity | 0.950 |
| explosive limit | 1.4-8.0%(V) |
| Water Solubility | Slightly Soluble in water. |
| Sensitive | Moisture Sensitive |
| BRN | 1905426 |
| Exposure limits | ACGIH: TWA 0.5 ppm; STEL 2.5 ppm (Skin) OSHA: Ceiling 25 ppm; TWA 10 ppm; TWA 1 ppm; STEL 5 ppm NIOSH: IDLH 500 ppm; TWA 0.1 ppm; STEL 1 ppm |
| Stability: | Stable. Incompatible with oxidizing agents, acids, bases, halogens, metal salts. Protect from moisture. Highly flammable. |
| InChI | 1S/C6H6/c1-2-4-6-5-3-1/h1-6H/i1D,2D,3D,4D,5D,6D |
| InChIKey | UHOVQNZJYSORNB-MZWXYZOWSA-N |
| SMILES | [2H]c1c([2H])c([2H])c([2H])c([2H])c1[2H] |
| CAS DataBase Reference | 1076-43-3(CAS DataBase Reference) |
| EPA Substance Registry System | Benzene-d6 (1076-43-3) |
Safety Information
| Hazard Codes | F,T |
| Risk Statements | 45-46-11-36/38-48/23/24/25-65-39/23/24/25-23/24/25-48/23/24 |
| Safety Statements | 53-45-36/37 |
| RIDADR | UN 1114 3/PG 2 |
| WGK Germany | 3 |
| F | 10-21 |
| Autoignition Temperature | 555 °C |
| TSCA | TSCA listed |
| HazardClass | 3 |
| PackingGroup | II |
| HS Code | 29022000 |
| Storage Class | 3 - Flammable liquids |
| Hazard Classifications | Aquatic Chronic 3 Asp. Tox. 1 Carc. 1A Eye Irrit. 2 Flam. Liq. 2 Muta. 1B Skin Irrit. 2 STOT RE 1 |
| Toxicity | LD50 orally in Rabbit: 930 mg/kg LD50 dermal Rabbit > 8260 mg/kg |
| Chemical Properties | Benzene-d6 is a flammable, viscous organic solvent with the formula C6D6. It is used to dissolve a wide range of compounds and has a density of 0.87 g/cm3 (20 oC).The 1H-NMR spectrum of deuterated benzene comprises of a singlet at 7.16 ppm (vs. TMS). The 13C-NMR spectrum consists of a triplet of equal intensity at 128.39 ppm (vs. TMS). The water resonance is at 0.5 ppm. Benzene-d6 is slightly hygroscopic and thus some care should be taken to minimize contact of the solvent with atmospheric water. |
| Uses | Isotope labelled benzene, an organic compound that is a natural constituent of crude oil and one of the most basic petrochemicals. |
| Uses | Benzene-d6 is a solvent used in nuclear magnetic resonance spectroscopy (NMR). |
| Definition | ChEBI: Benzene-d6 is a deuterated compound, a member of benzenes, an aromatic annulene and a volatile organic compound. |
| Application | Isotope labelled benzene, an organic compound that is a natural constituent of crude oil and one of the most basic petrochemicals. |
| General Description | Benzene-d6 (C6D6) is deuterated benzene. Its Soret coefficient S(T) has been measured by transient holographic grating technique. Its synthesis,13C NMR, IR and MS spectra have been reported. |
| Purification Methods | Hexadeuteriobenzene of 99.5% purity is refluxed over and distilled from CaH2 onto Linde type 5A sieves under N2. [Beilstein 5 III 518, 5 IV 630.] |
Benzene-D6 Preparation Products And Raw materials
| Raw materials | AZOBENZENE-D10-->NAPHTHALENE-D8-->HEXABROMOBENZENE-->TOLUENE-D8 |
| Preparation Products | 6-METHYL-2-(METHYLSULFANYL)PYRIMIDIN-4-YLAMINE-->phenyl-D5-boronic acid-->BENZYL-D7 ALCOHOL-->BENZOIC ACID-D5-->ANILINE D5-->Chlorofluoromethane |
