4-nitrobenzyl thiocyanate structure
|
Common Name | 4-nitrobenzyl thiocyanate | ||
|---|---|---|---|---|
| CAS Number | 13287-49-5 | Molecular Weight | 194.21000 | |
| Density | 1.373g/cm3 | Boiling Point | 367.9ºC at 760mmHg | |
| Molecular Formula | C8H6N2O2S | Melting Point | 83-85ºC | |
| MSDS | N/A | Flash Point | 176.3ºC | |
This table lists Chinese names, IUPAC names and various aliases of this chemical substance.
| Name | (4-nitrophenyl)methyl thiocyanate |
|---|---|
| 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 | 1.373g/cm3 |
|---|---|
| Boiling Point | 367.9ºC at 760mmHg |
| Melting Point | 83-85ºC |
| Molecular Formula | C8H6N2O2S |
| Molecular Weight | 194.21000 |
| Flash Point | 176.3ºC |
| Exact Mass | 194.01500 |
| PSA | 94.91000 |
| LogP | 2.83228 |
| Vapour Pressure | 1.33E-05mmHg at 25°C |
| Index of Refraction | 1.628 |
| InChIKey | NUMYTLIHYKESKM-UHFFFAOYSA-N |
| SMILES | N#CSCc1ccc([N+](=O)[O-])cc1 |
This table provides MSDS information including hazard classification, first‑aid, fire‑fighting, spill handling, operation and storage instructions.
Synonym:None Known Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
Risk Phrases: None Listed. Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated. Potential Health Effects Eye: May cause eye irritation. May cause conjunctivitis, ulceration and turbidity of the cornea. Skin: May cause skin irritation. May cause skin sensitization, an allergic reaction, which becomes evident upon re-exposure to this material. Ingestion: May cause irritation of the digestive tract. May cause liver and kidney damage. The toxicological properties of this substance have not been fully investigated. Inhalation: May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Exposure produces central nervous system depression. In rare instances, exposure may cause sensitization, resulting in inflammation of the mucous membranes and in eczematous eruptions. Chronic: May cause liver and kidney damage. Effects may be delayed. May cause lung damage. Repeated or prolonged exposure may cause allergic reactions in sensitive individuals. Inhalation of product may aggravate existing chronic repiratory problems such as asthma, emphysema or bronchitis. 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. Do NOT allow victim to rub eyes or keep eyes closed. Skin: Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse. Ingestion: Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or 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. Do NOT use mouth-to-mouth resuscitation. Notes to Physician: For ingestion, the stomach sould be intubated, aspirated, and lavaged with a slurry of activated charcoal--protect the airway from aspiration of gastric contents. 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Runoff from fire control or dilution water may cause pollution. Extinguishing Media: Use agent most appropriate to extinguish fire. 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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions. Provide ventilation. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Discard contaminated shoes. Storage: Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION Engineering Controls: Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 13287-49-5: Personal Protective Equipment Eyes: Wear chemical splash goggles. Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166. Skin: Wear appropriate protective gloves to prevent skin exposure. Clothing: Wear appropriate protective clothing to minimize contact with skin. Respirators: A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Solid Color: light yellow Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 84.00 - 86.00 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: C8H6N2O2S Molecular Weight: 194.21 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Incompatible materials, excess heat, strong oxidants. Incompatibilities with Other Materials: Oxidizing agents. Hazardous Decomposition Products: Hydrogen cyanide, nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, hydrocarbons. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 13287-49-5: XL1615000 LD50/LC50: Not available. Carcinogenicity: 4-Nitro-Benzylthiocyanate - Not listed by ACGIH, IARC, or NTP. Other: See actual entry in RTECS for complete information. 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: Not regulated. Hazard Class: UN Number: Packing Group: IMO Shipping Name: Not regulated. Hazard Class: UN Number: Packing Group: RID/ADR Shipping Name: Not regulated. Hazard Class: UN Number: Packing group: Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: Not available. Risk Phrases: Safety Phrases: S 24/25 Avoid contact with skin and eyes. WGK (Water Danger/Protection) CAS# 13287-49-5: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 13287-49-5 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 13287-49-5 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A |
This table summarizes toxicological test data, acute & chronic toxicity and ecological hazard parameters for this chemical.
CHEMICAL IDENTIFICATION
HEALTH HAZARD DATAACUTE TOXICITY DATA
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This table covers safety warnings, protective measures, incompatible substances and disposal guidelines for this compound.
| Risk Phrases | R20/22;R32 |
|---|---|
| Safety Phrases | S22-S36/37 |
| RIDADR | UN 2811 |
| HS Code | 2930909090 |
This table presents publicly reported synthetic routes, reaction conditions, reactants and product information of the compound.
This table lists upstream starting materials and downstream derivative products related to this chemical.
| Precursor 7 | |
|---|---|
| DownStream 4 | |
This table shows customs‑related data including HS‑code, tariff and regulatory conditions for import and export.
| HS Code | 2930909090 |
|---|---|
| Summary | 2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0% |
This table contains target information, in‑vitro & in‑vivo assay data for this compound.
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Name: qHTS screening for TAG (triacylglycerol) accumulators in algae
Source: 11812
Target: N/A
External Id: FATTTLab-Algae-Lipid
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|
Name: Small-molecule inhibitors of ST2 (IL1RL1)
Source: 20881
Target: interleukin-1 receptor-like 1 isoform [homo sapiens]
External Id: ST2_IL33_Inhibitors_Primary_Screening_77700
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Name: Alphascreen assay for small molecules abrogating mHTT-CaM Interaction
Source: 24983
Target: Huntingtin
External Id: KUHTS-Muma KU-CaM-Htt INH-01
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This table collects all English aliases, systematic names and CAS‑related synonyms of the compound.
| EINECS 236-299-1 |
| 4-Nitrobenzyl thiocyanate |
| p-Nitrobenzylthiocyanate |
| Thiocyanic acid,4-nitrobenzyl ester |
| MFCD00024784 |
| 4-Nitro-benzylthiocyanat |
| p-NO2-PhCH2SCN |
This section contains frequently‑asked‑questions about this compound, including basic parameters, properties, storage conditions and corresponding answers.
| Q: What is the polar surface area (PSA) of (4-nitrophenyl)methyl thiocyanate? |
| A: Polar surface area (PSA) of (4-nitrophenyl)methyl thiocyanate is 94.91000. |
| Q: What is the melting point of (4-nitrophenyl)methyl thiocyanate? |
| A: Melting point of (4-nitrophenyl)methyl thiocyanate is 83-85ºC. |
| Q: What is the molecular formula of (4-nitrophenyl)methyl thiocyanate? |
| A: Molecular formula of (4-nitrophenyl)methyl thiocyanate is C8H6N2O2S. |
| Q: What is the SMILES notation of (4-nitrophenyl)methyl thiocyanate? |
| A: SMILES notation of (4-nitrophenyl)methyl thiocyanate is N#CSCc1ccc([N+](=O)[O-])cc1. |
| Q: What are the downstream products of (4-nitrophenyl)methyl thiocyanate? |
| A: Related downstream products(CAS) of (4-nitrophenyl)methyl thiocyanate: 4025-75-6;99-99-0;26060-30-0;1835-71-8. |
| Q: What is the LogP of (4-nitrophenyl)methyl thiocyanate? |
| A: LogP of (4-nitrophenyl)methyl thiocyanate is 2.83228. |
| Q: What are the upstream materials of (4-nitrophenyl)methyl thiocyanate? |
| A: Related upstream materials(CAS) of (4-nitrophenyl)methyl thiocyanate: 333-20-0;100-14-1;100-11-8;619-73-8;3674-54-2;557-42-6;532-55-8. |
| Q: What is the CAS number of (4-nitrophenyl)methyl thiocyanate? |
| A: CAS number of (4-nitrophenyl)methyl thiocyanate is 13287-49-5. |
| Q: What is the English name of (4-nitrophenyl)methyl thiocyanate? |
| A: The English name of (4-nitrophenyl)methyl thiocyanate is (4-nitrophenyl)methyl thiocyanate. |
| Q: What is the safety information for (4-nitrophenyl)methyl thiocyanate? |
| A: Safety information for (4-nitrophenyl)methyl thiocyanate: S22-S36/37. |
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. |