2-[(5-AMINO-1,3,4-THIADIAZOL-2-YL)THIO]-5-NITROBENZONITRILE
![2-[(5-AMINO-1,3,4-THIADIAZOL-2-YL)THIO]-5-NITROBENZONITRILE Structure](https://image.chemsrc.com/caspic/111/175135-68-9.png)
2-[(5-AMINO-1,3,4-THIADIAZOL-2-YL)THIO]-5-NITROBENZONITRILE structure
|
Common Name | 2-[(5-AMINO-1,3,4-THIADIAZOL-2-YL)THIO]-5-NITROBENZONITRILE | ||
|---|---|---|---|---|
| CAS Number | 175135-68-9 | Molecular Weight | 279.29800 | |
| Density | 1.69g/cm3 | Boiling Point | 545.4ºC at 760 mmHg | |
| Molecular Formula | C9H5N5O2S2 | Melting Point | 245-246ºC | |
| MSDS | N/A | Flash Point | 283.6ºC | |
Summary: 2-[(5-AMINO-1,3,4-THIADIAZOL-2-YL)THIO]-5-NITROBENZONITRILE (CAS number: 175135-68-9) has a molecular formula of C9H5N5O2S2 and a molecular weight of 279.29800. For research-use only, not for medical or clinical usage.
This table lists Chinese names, IUPAC names and various aliases of this chemical substance.
| Name | 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile |
|---|
This table shows physicochemical parameters including melting point, boiling point, density, solubility and optical rotation. Missing data is marked as N/A.
| Density | 1.69g/cm3 |
|---|---|
| Boiling Point | 545.4ºC at 760 mmHg |
| Melting Point | 245-246ºC |
| Molecular Formula | C9H5N5O2S2 |
| Molecular Weight | 279.29800 |
| Flash Point | 283.6ºC |
| Exact Mass | 278.98800 |
| PSA | 174.95000 |
| LogP | 3.15578 |
| Vapour Pressure | 5.96E-12mmHg at 25°C |
| Index of Refraction | 1.752 |
| InChIKey | JNPWQAVABOYLKJ-UHFFFAOYSA-N |
| SMILES | N#Cc1cc([N+](=O)[O-])ccc1Sc1nnc(N)s1 |
This table provides MSDS information including hazard classification, first‑aid, fire‑fighting, spill handling, operation and storage instructions.
Synonym:2-Amino-5-(2-cyano-4-nitrophenylthio)-1,3,4-thiadiazol 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# 175135-68-9: 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: pale yellow Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 245 - 246 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: C9H5N5O2S2 Molecular Weight: 279.3 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Oxidizing agents. Hazardous Decomposition Products: Hydrogen cyanide, nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 175135-68-9 unlisted. LD50/LC50: Not available. Carcinogenicity: 2-[(5-Amino-1,3,4-thiadiazol-2-yl)thio]-5-nitrobenzonitrile - 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# 175135-68-9: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 175135-68-9 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 175135-68-9 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.
| Hazard Codes | Xn:Harmful; |
|---|---|
| Risk Phrases | R20/21/22 |
| Safety Phrases | S36/37 |
| HS Code | 2934999090 |
This table presents publicly reported synthetic routes, reaction conditions, reactants and product information of the compound.
|
~69%
2-[(5-AMINO-1,3... CAS#:175135-68-9 |
| Literature: Chen, Yong-Fei; Ni, Nanting; Li, Minyong; Xu, Peng-Fei; Wang, Binghe Heterocyclic Communications, 2010 , vol. 16, # 2-3 p. 123 - 135 |
This table lists upstream starting materials and downstream derivative products related to this chemical.
| Precursor 2 | |
|---|---|
| DownStream 0 | |
This 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 contains target information, in‑vitro & in‑vivo assay data for this compound.
|
Name: Inhibitors of CDC25B-CDK2/CyclinA interaction
Source: Center for Chemical Genomics, University of Michigan
External Id: MScreen:TargetID_600
|
This section contains frequently‑asked‑questions about this compound, including basic parameters, properties, storage conditions and corresponding answers.
| Q: What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile? |
| A: InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile is JNPWQAVABOYLKJ-UHFFFAOYSA-N. |
| Q: What is the melting point of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile? |
| A: Melting point of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile is 245-246ºC. |
| Q: What is the molecular formula of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile? |
| A: Molecular formula of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile is C9H5N5O2S2. |
| Q: What is the SMILES notation of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile? |
| A: SMILES notation of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1Sc1nnc(N)s1. |
| Q: What is the boiling point of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile? |
| A: Boiling point of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile is 545.4ºC at 760 mmHg. |
| Q: What are the upstream materials of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile? |
| A: Related upstream materials(CAS) of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile: 16588-02-6;2349-67-9. |
| Q: What is the English name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile? |
| A: The English name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile. |
| Q: What is the polar surface area (PSA) of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile? |
| A: Polar surface area (PSA) of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile is 174.95000. |
| Q: What is the LogP of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile? |
| A: LogP of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile is 3.15578. |
| Q: What is the CAS number of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile? |
| A: CAS number of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile is 175135-68-9. |
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. |