3-propan-2-ylbenzonitrile
3-propan-2-ylbenzonitrile structure
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Common Name | 3-propan-2-ylbenzonitrile | ||
|---|---|---|---|---|
| CAS Number | 40751-59-5 | Molecular Weight | 145.20100 | |
| Density | 0.96g/cm3 | Boiling Point | 211.9ºC at 760 mmHg | |
| Molecular Formula | C10H11N | Melting Point | N/A | |
| MSDS | N/A | Flash Point | 81.7ºC | |
This table lists Chinese names, IUPAC names and various aliases of this chemical substance.
| Name | 3-isopropyl-benzonitrile |
|---|---|
| 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 | 0.96g/cm3 |
|---|---|
| Boiling Point | 211.9ºC at 760 mmHg |
| Molecular Formula | C10H11N |
| Molecular Weight | 145.20100 |
| Flash Point | 81.7ºC |
| Exact Mass | 145.08900 |
| PSA | 23.79000 |
| LogP | 2.68168 |
| Index of Refraction | 1.515 |
| InChIKey | LWYFMTMRWRGREZ-UHFFFAOYSA-N |
| SMILES | CC(C)c1cccc(C#N)c1 |
This table presents publicly reported synthetic routes, reaction conditions, reactants and product information of the compound.
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~99%
3-propan-2-ylbe... CAS#:40751-59-5 |
| Literature: Maier, Udo; Grauert, Matthias; Hoffmann, Matthias; Hoenke, Christoph; Joergensen, Anne T.; Pautsch, Alexander; Brandl, Trixi; Breitfelder, Steffen; Scheuerer, Stefan; Erb, Klaus; Pieper, Michael; Pragst, Ingo Patent: US2007/259855 A1, 2007 ; Location in patent: Page/Page column 19 ; |
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~99%
3-propan-2-ylbe... CAS#:40751-59-5 |
| Literature: ZAPAQ, INC.; THE BOARD OF TRUSTEES OF THE UNVERSITY OF ILLINOIS; OKLAHOMA MEDICAL RESEARCH FOUNDATION Patent: WO2006/110668 A1, 2006 ; Location in patent: Page/Page column 64 ; WO 2006/110668 A1 |
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~84%
3-propan-2-ylbe... CAS#:40751-59-5 |
| Literature: Pompeo, Matthew; Hadei, Niloufar; Organ, Michael G.; Froese, Robert D. J. Angewandte Chemie, International Edition, 2012 , vol. 51, # 45 p. 11354 - 11357,4 Angewandte Chemie, 2012 , vol. 124, # 45 p. 11516 - 11519 Title/Abstract Full Text Show Details Pompeo, Matthew; Froese, Robert D. J.; Hadei, Niloufar; Organ, Michael G. Angewandte Chemie - International Edition, 2012 , vol. 51, # 45 p. 11354 - 11357 Angew. Chem., 2012 , vol. 124, # 45 p. 11516 - 11519 |
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3-propan-2-ylbe... CAS#:40751-59-5 |
| Literature: NOVARTIS AG; NOVARTIS PHARMA GMBH Patent: WO2007/77004 A1, 2007 ; Location in patent: Page/Page column 101-102 ; |
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3-propan-2-ylbe... CAS#:40751-59-5
Learn More
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| Literature: Alimsiz, Seluk; Organ, Michael G. Chemical Communications, 2011 , vol. 47, # 18 p. 5181 - 5183 |
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3-propan-2-ylbe... CAS#:40751-59-5 |
| Literature: Newman; Easterbrook Journal of the American Chemical Society, 1955 , vol. 77, p. 3763,3764 Full Text Show Details Okamoto et al. Journal of the American Chemical Society, 1958 , vol. 80, p. 4969,4971 |
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3-propan-2-ylbe... CAS#:40751-59-5 |
| Literature: Sandgren, Veronica; Agback, Tatiana; Johansson, Per-Ola; Lindberg, Jimmy; Kvarnstroem, Ingemar; Samuelsson, Bertil; Belda, Oscar; Dahlgren, Anders Bioorganic and Medicinal Chemistry, 2012 , vol. 20, # 14 p. 4377 - 4389 |
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3-propan-2-ylbe... CAS#:40751-59-5 |
| Literature: Sandgren, Veronica; Agback, Tatiana; Johansson, Per-Ola; Lindberg, Jimmy; Kvarnstroem, Ingemar; Samuelsson, Bertil; Belda, Oscar; Dahlgren, Anders Bioorganic and Medicinal Chemistry, 2012 , vol. 20, # 14 p. 4377 - 4389 |
This table lists upstream starting materials and downstream derivative products related to this chemical.
| Precursor 7 | |
|---|---|
| DownStream 2 | |
CAS#:5651-47-8![Cyclopropanamine, 1-[3-(1-methylethyl)phenyl] structure](https://image.chemsrc.com/caspic/201/943925-11-9.png)
CAS#:943925-11-9This 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
|
This table collects all English aliases, systematic names and CAS‑related synonyms of the compound.
| methyl 3-isopropylbenzoate |
| 3-Isopropyl-benzoesaeure-methylester |
| 3-isopropyl-benzoic acid methyl ester |
| m-isopropylbenzonitrile |
| 3-Isopropyl-benzonitril |
| Benzoic acid,3-(1-methylethyl)-,methyl ester |
This section contains frequently‑asked‑questions about this compound, including basic parameters, properties, storage conditions and corresponding answers.
| Q: What is the InChIKey of 3-isopropyl-benzonitrile? |
| A: InChIKey of 3-isopropyl-benzonitrile is LWYFMTMRWRGREZ-UHFFFAOYSA-N. |
| Q: What English synonyms does 3-isopropyl-benzonitrile have? |
| A: English synonyms of 3-isopropyl-benzonitrile: methyl 3-isopropylbenzoate, 3-Isopropyl-benzoesaeure-methylester, 3-isopropyl-benzoic acid methyl ester, m-isopropylbenzonitrile, 3-Isopropyl-benzonitril, Benzoic acid,3-(1-methylethyl)-,methyl ester. |
| Q: What is the SMILES notation of 3-isopropyl-benzonitrile? |
| A: SMILES notation of 3-isopropyl-benzonitrile is CC(C)c1cccc(C#N)c1. |
| Q: What is the CAS number of 3-isopropyl-benzonitrile? |
| A: CAS number of 3-isopropyl-benzonitrile is 40751-59-5. |
| Q: What are the downstream products of 3-isopropyl-benzonitrile? |
| A: Related downstream products(CAS) of 3-isopropyl-benzonitrile: 5651-47-8;943925-11-9. |
| Q: What is the LogP of 3-isopropyl-benzonitrile? |
| A: LogP of 3-isopropyl-benzonitrile is 2.68168. |
| Q: What is the Chinese name of 40751-59-5? |
| A: Chinese name of 40751-59-5 is 40751-59-5. |
| Q: What is the polar surface area (PSA) of 3-isopropyl-benzonitrile? |
| A: Polar surface area (PSA) of 3-isopropyl-benzonitrile is 23.79000. |
| Q: What is the boiling point of 3-isopropyl-benzonitrile? |
| A: Boiling point of 3-isopropyl-benzonitrile is 211.9ºC at 760 mmHg. |
| Q: What is the molecular weight of 3-isopropyl-benzonitrile? |
| A: Molecular weight of 3-isopropyl-benzonitrile is 145.20100. |
This table lists manufacturers and suppliers of this compound, including vendor names and product supply reference information.
| Dayang Chem (Hangzhou) Co., Ltd. |