3-methylbenzonitrile
3-methylbenzonitrile structure
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Common Name | 3-methylbenzonitrile | ||
|---|---|---|---|---|
| CAS Number | 620-22-4 | Molecular Weight | 117.148 | |
| Density | 1.0±0.1 g/cm3 | Boiling Point | 213.8±9.0 °C at 760 mmHg | |
| Molecular Formula | C8H7N | Melting Point | −23 °C(lit.) | |
| MSDS | Chinese USA | Flash Point | 86.7±0.0 °C | |
This table lists Chinese names, IUPAC names and various aliases of this chemical substance.
| Name | 3-methylbenzonitrile |
|---|---|
| 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 | 1.0±0.1 g/cm3 |
|---|---|
| Boiling Point | 213.8±9.0 °C at 760 mmHg |
| Melting Point | −23 °C(lit.) |
| Molecular Formula | C8H7N |
| Molecular Weight | 117.148 |
| Flash Point | 86.7±0.0 °C |
| Exact Mass | 117.057846 |
| PSA | 23.79000 |
| LogP | 2.12 |
| Vapour Pressure | 0.2±0.4 mmHg at 25°C |
| Index of Refraction | 1.531 |
| InChIKey | BOHCMQZJWOGWTA-UHFFFAOYSA-N |
| SMILES | Cc1cccc(C#N)c1 |
| Water Solubility | <0.1 g/100 mL at 25 ºC |
This table provides MSDS information including hazard classification, first‑aid, fire‑fighting, spill handling, operation and storage instructions.
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.
| Personal Protective Equipment | Eyeshields;full-face respirator (US);Gloves;multi-purpose combination respirator cartridge (US);type ABEK (EN14387) respirator filter |
|---|---|
| Hazard Codes | Xi:Irritant |
| Risk Phrases | R36/38 |
| Safety Phrases | S26-S36/37/39-S45-S37 |
| RIDADR | 3276 |
| WGK Germany | 3 |
| RTECS | XV0525000 |
| Packaging Group | I; II |
| Hazard Class | 6.1 |
| HS Code | 2926909090 |
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 10 | |
|---|---|
| DownStream 10 | |
CAS#:591-17-3
CAS#:68-12-2
CAS#:135754-82-4
CAS#:618-47-3
CAS#:108-38-3
CAS#:6935-65-5
CAS#:52707-50-3
CAS#:120-33-2
CAS#:28188-41-2
CAS#:620-23-5
CAS#:4387-32-0
CAS#:3113-71-1
CAS#:4389-45-1
CAS#:3113-72-2
CAS#:34231-22-6
CAS#:5437-38-7
CAS#:42872-83-3
CAS#:148278-90-4
CAS#:40067-82-1![3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid structure](https://image.chemsrc.com/caspic/096/94192-16-2.png)
CAS#:94192-16-2This 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 lists relevant public references with title, journal and publication metadata for this compound.
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Electronic spectra of 2- and 3-tolunitrile in the gas phase. I. A study of methyl group internal rotation via rovibronically resolved spectroscopy.
J. Chem. Phys. 144 , 44303, (2016) Rotationally resolved fluorescence excitation spectra of the origin bands in the S1 ← S0 transition of 2-tolunitrile (2TN) and 3-tolunitrile (3TN) have been recorded in the collision-free environment ... |
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Rh (III)-photosensitized interconversion of norbornadiene and quadricyclane. Sluggett GW, et al.
J. Phys. Chem. A 101(47) , 8834-8838, (1997)
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Ultrasound-promoted synthesis of nitriles from aldoximes under ambient conditions. Jiang N and Ragauskas AJ.
Tetrahedron Lett. 51(34) , 4479-4481, (2010)
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This table collects all English aliases, systematic names and CAS‑related synonyms of the compound.
| 1-Cyano-3-methylbenzene |
| Benzonitrile,3-methyl |
| 3-Methylbenzolcarbonitril |
| m-Tolynitrile |
| M-Tolunitrile |
| 3-Methylbenzonitrile |
| MFCD00001808 |
| 1-Methyl-3-cyanobenzene |
| m-Toluenenitrile |
| m-Tolylnitrile |
| 3-Cyanotoluene |
| 3-Tolunitrile |
| m-Methylbenzonitrile |
| m-Toluonitrile |
| m-Cyanotoluene |
| NCR C1 |
| EINECS 210-631-5 |
| Letrozole Impurity 6 |
This section contains frequently‑asked‑questions about this compound, including basic parameters, properties, storage conditions and corresponding answers.
| Q: What are the upstream materials of 3-methylbenzonitrile? |
| A: Related upstream materials(CAS) of 3-methylbenzonitrile: 591-17-3;68-12-2;135754-82-4;618-47-3;108-38-3;6935-65-5;52707-50-3;120-33-2;28188-41-2;620-23-5. |
| Q: What are the downstream products of 3-methylbenzonitrile? |
| A: Related downstream products(CAS) of 3-methylbenzonitrile: 4387-32-0;3113-71-1;4389-45-1;3113-72-2;34231-22-6;5437-38-7;42872-83-3;148278-90-4;40067-82-1;94192-16-2. |
| Q: What is the safety information for 3-methylbenzonitrile? |
| A: Safety information for 3-methylbenzonitrile: S26-S36/37/39-S45-S37. |
| Q: What is the boiling point of 3-methylbenzonitrile? |
| A: Boiling point of 3-methylbenzonitrile is 213.8±9.0 °C at 760 mmHg. |
| Q: How is the water solubility of 3-methylbenzonitrile? |
| A: Water solubility of 3-methylbenzonitrile: <0.1 g/100 mL at 25 ºC. |
| Q: What is the LogP of 3-methylbenzonitrile? |
| A: LogP of 3-methylbenzonitrile is 2.12. |
| Q: What is the CAS number of 3-methylbenzonitrile? |
| A: CAS number of 3-methylbenzonitrile is 620-22-4. |
| Q: What is the molecular weight of 3-methylbenzonitrile? |
| A: Molecular weight of 3-methylbenzonitrile is 117.148. |
| Q: What is the SMILES notation of 3-methylbenzonitrile? |
| A: SMILES notation of 3-methylbenzonitrile is Cc1cccc(C#N)c1. |
| Q: What English synonyms does 3-methylbenzonitrile have? |
| A: English synonyms of 3-methylbenzonitrile: 1-Cyano-3-methylbenzene, Benzonitrile,3-methyl, 3-Methylbenzolcarbonitril, m-Tolynitrile, M-Tolunitrile, 3-Methylbenzonitrile, MFCD00001808, 1-Methyl-3-cyanobenzene, m-Toluenenitrile, m-Tolylnitrile, 3-Cyanotoluene, 3-Tolunitrile, m-Methylbenzonitrile, m-Toluonitrile, m-Cyanotoluene, NCR C1, EINECS 210-631-5, Letrozole Impurity 6. |
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. |