1-Phenylcyclopentanecarbonitrile structure
|
Common Name | 1-Phenylcyclopentanecarbonitrile | ||
|---|---|---|---|---|
| CAS Number | 77-57-6 | Molecular Weight | 171.23800 | |
| Density | 1.03 | Boiling Point | 135-140 °C (10 mmHg) | |
| Molecular Formula | C12H13N | Melting Point | N/A | |
| MSDS | N/A | Flash Point | 113.5ºC | |
Summary: 1-Phenyl-1-cyclopentanecarbonitrile (CAS number: 77-57-6), with molecular formula C12H13N and molecular weight 171.23800, is a transparent light yellow liquid. The boiling point is 135-140 °C (10 mmHg) and the density is 1.03. 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 | 1-Phenyl-1-cyclopentanecarbonitrile |
|---|---|
| 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 | 1.03 |
|---|---|
| Boiling Point | 135-140 °C (10 mmHg) |
| Molecular Formula | C12H13N |
| Molecular Weight | 171.23800 |
| Flash Point | 113.5ºC |
| Exact Mass | 171.10500 |
| PSA | 23.79000 |
| LogP | 3.02198 |
| Index of Refraction | 1.5325-1.5345 |
| InChIKey | GDXMFFGTPGAGGX-UHFFFAOYSA-N |
| SMILES | N#CC1(c2ccccc2)CCCC1 |
This table provides MSDS information including hazard classification, first‑aid, fire‑fighting, spill handling, operation and storage instructions.
Synonym: 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 The toxicological properties of this material have not been investigated. Use appropriate procedures to prevent opportunities for direct contact with the skin or eyes and to prevent inhalation. Section 4 - FIRST AID MEASURES Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Skin: Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Ingestion: 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. 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: In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam. Section 6 - ACCIDENTAL RELEASE MEASURES General Information: Use proper personal protective equipment as indicated in Section 8. Spills/Leaks: Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Section 7 - HANDLING and STORAGE Handling: Not available. Storage: Not available. Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION Engineering Controls: Use adequate general or local exhaust ventilation to keep airborne concentrations below the permissible exposure limits. Exposure Limits CAS# 77-57-6: Personal Protective Equipment Eyes: Not available. Skin: Wear appropriate protective gloves and clothing to prevent skin exposure. Clothing: Wear appropriate protective clothing to minimize contact with skin. Respirators: Wear a NIOSH/MSHA or European Standard EN 149 approved full-facepiece airline respirator in the positive pressure mode with emergency escape provisions. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Not available. Color: Not available. Odor: None reported. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: 135.0 - 142.0 deg C @ 10.00mmHg Freezing/Melting Point: 0 deg C Autoignition Temperature: Not available. Flash Point: > 110 deg C (> 230.00 deg F) Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Specific Gravity/Density: Molecular Formula: C12H13N Molecular Weight: 171.24 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Not available. Incompatibilities with Other Materials: Strong oxidizing agents - strong bases. Hazardous Decomposition Products: Not available. Hazardous Polymerization: Has not been reported. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 77-57-6 unlisted. LD50/LC50: Not available. Carcinogenicity: 1-PHENYL-1-CYCLOPENTANECARBONITRILE - 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: TOXIC LIQUID, ORGANIC, N.O.S.* Hazard Class: 6.1 UN Number: 2810 Packing Group: III IMO Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S. Hazard Class: 6.1 UN Number: 2810 Packing Group: III RID/ADR Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S. Hazard Class: 6.1 UN Number: 2810 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 24/25 Avoid contact with skin and eyes. WGK (Water Danger/Protection) CAS# 77-57-6: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 77-57-6 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 77-57-6 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;R36/37/38 |
| Safety Phrases | 36/37/39-26 |
| RIDADR | 3276 |
| WGK Germany | 3 |
| Packaging Group | III |
| Hazard Class | 6.1 |
| HS Code | 29269095 |
This table presents publicly reported synthetic routes, reaction conditions, reactants and product information of the compound.
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~85%
1-Phenylcyclope... CAS#:77-57-6 |
| Literature: US2014/38990 A1, ; Paragraph 0211-0212 ; |
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~92%
1-Phenylcyclope... CAS#:77-57-6 |
| Literature: Angewandte Chemie - International Edition, , vol. 50, # 19 p. 4470 - 4474 |
|
~75%
1-Phenylcyclope... CAS#:77-57-6 |
| Literature: Organic Preparations and Procedures International, , vol. 23, # 2 p. 153 - 156 |
|
~%
1-Phenylcyclope... CAS#:77-57-6 |
| Literature: Journal of the American Chemical Society, , vol. 69, p. 2902,2904 |
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~%
1-Phenylcyclope... CAS#:77-57-6 |
| Literature: Angewandte Chemie - International Edition, , vol. 50, # 19 p. 4470 - 4474 |
This table shows customs‑related data including HS‑code, tariff and regulatory conditions for import and export.
| HS Code | 2926909090 |
|---|---|
| Summary | HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none 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: NCI human tumor cell line growth inhibition assay. Data for the MCF7 Non-Small Cell L...
Source: DTP/NCI
Target: N/A
External Id: MCF7_OneDose
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Name: NCI human tumor cell line growth inhibition assay. Data for the IGROV1 Non-Small Cell...
Source: DTP/NCI
Target: N/A
External Id: IGROV1_OneDose
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This table collects all English aliases, systematic names and CAS‑related synonyms of the compound.
| 1-phenylcyclopentane-1-carbonitrile |
| EINECS 201-038-2 |
This section contains frequently‑asked‑questions about this compound, including basic parameters, properties, storage conditions and corresponding answers.
| Q: What is the molecular formula of 1-Phenyl-1-cyclopentanecarbonitrile? |
| A: Molecular formula of 1-Phenyl-1-cyclopentanecarbonitrile is C12H13N. |
| Q: What is the polar surface area (PSA) of 1-Phenyl-1-cyclopentanecarbonitrile? |
| A: Polar surface area (PSA) of 1-Phenyl-1-cyclopentanecarbonitrile is 23.79000. |
| Q: What is the CAS number of 1-Phenyl-1-cyclopentanecarbonitrile? |
| A: CAS number of 1-Phenyl-1-cyclopentanecarbonitrile is 77-57-6. |
| Q: What is the boiling point of 1-Phenyl-1-cyclopentanecarbonitrile? |
| A: Boiling point of 1-Phenyl-1-cyclopentanecarbonitrile is 135-140 °C (10 mmHg). |
| Q: What is the SMILES notation of 1-Phenyl-1-cyclopentanecarbonitrile? |
| A: SMILES notation of 1-Phenyl-1-cyclopentanecarbonitrile is N#CC1(c2ccccc2)CCCC1. |
| Q: What is the molecular weight of 1-Phenyl-1-cyclopentanecarbonitrile? |
| A: Molecular weight of 1-Phenyl-1-cyclopentanecarbonitrile is 171.23800. |
| Q: What is the LogP of 1-Phenyl-1-cyclopentanecarbonitrile? |
| A: LogP of 1-Phenyl-1-cyclopentanecarbonitrile is 3.02198. |
| Q: What is the English name of 1-Phenyl-1-cyclopentanecarbonitrile? |
| A: The English name of 1-Phenyl-1-cyclopentanecarbonitrile is 1-Phenyl-1-cyclopentanecarbonitrile. |
| Q: What is the InChIKey of 1-Phenyl-1-cyclopentanecarbonitrile? |
| A: InChIKey of 1-Phenyl-1-cyclopentanecarbonitrile is GDXMFFGTPGAGGX-UHFFFAOYSA-N. |
| Q: What is the safety information for 1-Phenyl-1-cyclopentanecarbonitrile? |
| A: Safety information for 1-Phenyl-1-cyclopentanecarbonitrile: 36/37/39-26. |
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. |