3,5-DIMETHYLISOXAZOLE-4-CARBONITRILE
3,5-DIMETHYLISOXAZOLE-4-CARBONITRILE structure
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Common Name | 3,5-DIMETHYLISOXAZOLE-4-CARBONITRILE | ||
|---|---|---|---|---|
| CAS Number | 31301-46-9 | Molecular Weight | 122.12500 | |
| Density | 1.13 g/cm3 | Boiling Point | 248.7ºC at 760 mmHg | |
| Molecular Formula | C6H6N2O | Melting Point | 46ºC | |
| MSDS | N/A | Flash Point | 104.2ºC | |
This table lists Chinese names, IUPAC names and various aliases of this chemical substance.
| Name | 3,5-dimethyl-1,2-oxazole-4-carbonitrile |
|---|---|
| Synonym | More Synonyms |
This table shows physicochemical parameters including melting point, boiling point, density, solubility and optical rotation. Missing data is marked as N/A.
| Density | 1.13 g/cm3 |
|---|---|
| Boiling Point | 248.7ºC at 760 mmHg |
| Melting Point | 46ºC |
| Molecular Formula | C6H6N2O |
| Molecular Weight | 122.12500 |
| Flash Point | 104.2ºC |
| Exact Mass | 122.04800 |
| PSA | 49.82000 |
| LogP | 1.16308 |
| Index of Refraction | 1.487 |
| InChIKey | NBLIVFMKDQOTHN-UHFFFAOYSA-N |
| SMILES | Cc1noc(C)c1C#N |
This table provides MSDS information including hazard classification, first‑aid, fire‑fighting, spill handling, operation and storage instructions.
Synonym:4-Cyano-3,5-dimethylisoxazol Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
Risk Phrases: 20/21/22 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed. Potential Health Effects Eye: May cause eye irritation. Skin: May cause skin irritation. Harmful if absorbed through the skin. Ingestion: Harmful if swallowed. May cause irritation of the digestive tract. Inhalation: Harmful if inhaled. May cause respiratory tract irritation. Chronic: Not available. 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. Ingestion: Get medical aid. 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. 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. Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical foam. Section 6 - ACCIDENTAL RELEASE MEASURES General Information: Use proper personal protective equipment as indicated in Section 8. Spills/Leaks: Vacuum or sweep up material and place into a suitable disposal container. Section 7 - HANDLING and STORAGE Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Storage: Store in a cool, dry place. Store in a tightly closed container. Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION Engineering Controls: Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 31301-46-9: Personal Protective Equipment Eyes: Not available. 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: Solid Color: white Odor: odorless - slight odor pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 38 - 40 deg C Autoignition Temperature: Not available. Flash Point: Not available. Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Specific Gravity/Density: Molecular Formula: C6H6N2O Molecular Weight: 122 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Strong oxidizing agents, bases, acids. Hazardous Decomposition Products: Hydrogen cyanide, nitrogen oxides, carbon monoxide, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 31301-46-9 unlisted. LD50/LC50: Not available. Carcinogenicity: 3,5-Dimethyl-4-isoxazolecarbonitrile - 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 Shipping Name: NITRILES, SOLID, TOXIC, N.O.S.* Hazard Class: 6.1 UN Number: 3276 Packing Group: III IMO Shipping Name: NITRILES, TOXIC, N.O.S. Hazard Class: 6.1 UN Number: 3276 Packing Group: III RID/ADR Shipping Name: NITRILES, TOXIC, N.O.S. Hazard Class: 6.1 UN Number: 3276 Packing group: III Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: XN Risk Phrases: R 20/21/22 Harmful by inhalation, in contact with skin and if swallowed. Safety Phrases: S 36/37 Wear suitable protective clothing and gloves. WGK (Water Danger/Protection) CAS# 31301-46-9: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 31301-46-9 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 31301-46-9 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A |
This table covers safety warnings, protective measures, incompatible substances and disposal guidelines for this compound.
| HS Code | 2934999090 |
|---|
This table presents publicly reported synthetic routes, reaction conditions, reactants and product information of the compound.
|
~66%
3,5-DIMETHYLISO... CAS#:31301-46-9 |
| Literature: Alberola; Antolin; Gonzalez; et al. Journal of Heterocyclic Chemistry, 1986 , vol. 23, # 4 p. 1035 - 1038 |
|
~64%
3,5-DIMETHYLISO... CAS#:31301-46-9 |
| Literature: Alberola; Antolin; Gonzalez; et al. Journal of Heterocyclic Chemistry, 1986 , vol. 23, # 4 p. 1035 - 1038 |
|
~%
3,5-DIMETHYLISO... CAS#:31301-46-9 |
| Literature: Journal of Heterocyclic Chemistry, , vol. 23, # 4 p. 1035 - 1038 |
|
~%
3,5-DIMETHYLISO... CAS#:31301-46-9 |
| Literature: J. Gen. Chem. USSR (Engl. Transl.), , vol. 32, p. 1778 - 1785,1763 - 1769 |
|
~%
3,5-DIMETHYLISO... CAS#:31301-46-9 |
| Literature: J. Gen. Chem. USSR (Engl. Transl.), , vol. 32, p. 1778 - 1785,1763 - 1769 |
This table lists upstream starting materials and downstream derivative products related to this chemical.
| Precursor 5 | |
|---|---|
| DownStream 1 | |
CAS#:35166-20-2This table shows customs‑related data including HS‑code, tariff and regulatory conditions for import and export.
| HS Code | 2934999090 |
|---|---|
| Summary | 2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0% |
This table collects all English aliases, systematic names and CAS‑related synonyms of the compound.
| 4-cyano-3,5-dimethylisoxazoline |
| 3,5-Dimethylisoxazole-4-carbonitrile |
| 4-Isoxazolecarbonitrile,3,5-dimethyl |
| 3.5-Dimethyl-isoxazol-carbonsaeure-(4)-nitril |
| 4-cyano-3,5-dimethylisoxazole |
| dimethyl-1,2-oxazole-4-carbonitrile |
| 3,5-Dimethyl-4-cyano-isoxazol |
| 3,5-Dimethylisoxazol-4-carbonsaeurenitril |
This section contains frequently‑asked‑questions about this compound, including basic parameters, properties, storage conditions and corresponding answers.
| Q: What is the molecular weight of 3,5-dimethyl-1,2-oxazole-4-carbonitrile? |
| A: Molecular weight of 3,5-dimethyl-1,2-oxazole-4-carbonitrile is 122.12500. |
| Q: What is the LogP of 3,5-dimethyl-1,2-oxazole-4-carbonitrile? |
| A: LogP of 3,5-dimethyl-1,2-oxazole-4-carbonitrile is 1.16308. |
| Q: What is the polar surface area (PSA) of 3,5-dimethyl-1,2-oxazole-4-carbonitrile? |
| A: Polar surface area (PSA) of 3,5-dimethyl-1,2-oxazole-4-carbonitrile is 49.82000. |
| Q: What is the melting point of 3,5-dimethyl-1,2-oxazole-4-carbonitrile? |
| A: Melting point of 3,5-dimethyl-1,2-oxazole-4-carbonitrile is 46ºC. |
| Q: What is the English name of 3,5-dimethyl-1,2-oxazole-4-carbonitrile? |
| A: The English name of 3,5-dimethyl-1,2-oxazole-4-carbonitrile is 3,5-dimethyl-1,2-oxazole-4-carbonitrile. |
| Q: What is the boiling point of 3,5-dimethyl-1,2-oxazole-4-carbonitrile? |
| A: Boiling point of 3,5-dimethyl-1,2-oxazole-4-carbonitrile is 248.7ºC at 760 mmHg. |
| Q: What are the upstream materials of 3,5-dimethyl-1,2-oxazole-4-carbonitrile? |
| A: Related upstream materials(CAS) of 3,5-dimethyl-1,2-oxazole-4-carbonitrile: 108086-95-9;6081-80-7;6497-21-8;74356-30-2;31301-45-8. |
| Q: What is the CAS number of 3,5-dimethyl-1,2-oxazole-4-carbonitrile? |
| A: CAS number of 3,5-dimethyl-1,2-oxazole-4-carbonitrile is 31301-46-9. |
| Q: What are the downstream products of 3,5-dimethyl-1,2-oxazole-4-carbonitrile? |
| A: Related downstream products(CAS) of 3,5-dimethyl-1,2-oxazole-4-carbonitrile: 35166-20-2. |
| Q: What English synonyms does 3,5-dimethyl-1,2-oxazole-4-carbonitrile have? |
| A: English synonyms of 3,5-dimethyl-1,2-oxazole-4-carbonitrile: 4-cyano-3,5-dimethylisoxazoline, 3,5-Dimethylisoxazole-4-carbonitrile, 4-Isoxazolecarbonitrile,3,5-dimethyl, 3.5-Dimethyl-isoxazol-carbonsaeure-(4)-nitril, 4-cyano-3,5-dimethylisoxazole, dimethyl-1,2-oxazole-4-carbonitrile, 3,5-Dimethyl-4-cyano-isoxazol, 3,5-Dimethylisoxazol-4-carbonsaeurenitril. |
This table lists manufacturers and suppliers of this compound, including vendor names and product supply reference information.
| Shanghai Nianxing Industrial Co., Ltd |
| Dayang Chem (Hangzhou) Co., Ltd. |