Introduction：Basic information about CAS 620-22-4|3-methylbenzonitrile, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
| Common Name | 3-methylbenzonitrile |
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| CAS Number | 620-22-4 | Molecular Weight | 117.148 |
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| Density | 1.0±0.1 g/cm3 | Boiling Point | 213.8±9.0 °C at 760 mmHg |
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| Molecular Formula | C8H7N | Melting Point | −23 °C(lit.) |
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| MSDS | ChineseUSA | Flash Point | 86.7±0.0 °C |
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Names
| Name | 3-methylbenzonitrile |
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| Synonym | More Synonyms |
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Chemical & Physical Properties
| Density | 1.0±0.1 g/cm3 |
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| Boiling Point | 213.8±9.0 °C at 760 mmHg |
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| Melting Point | −23 °C(lit.) |
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| Molecular Formula | C8H7N |
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| Molecular Weight | 117.148 |
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| Flash Point | 86.7±0.0 °C |
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| Exact Mass | 117.057846 |
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| PSA | 23.79000 |
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| LogP | 2.12 |
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| Vapour Pressure | 0.2±0.4 mmHg at 25°C |
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| Index of Refraction | 1.531 |
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| InChIKey | BOHCMQZJWOGWTA-UHFFFAOYSA-N |
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| SMILES | Cc1cccc(C#N)c1 |
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| Water Solubility | <0.1 g/100 mL at 25 ºC |
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Toxicological Information
CHEMICAL IDENTIFICATION - RTECS NUMBER :
- XV0525000
- CHEMICAL NAME :
- m-Tolunitrile
- CAS REGISTRY NUMBER :
- 620-22-4
- LAST UPDATED :
- 199701
- DATA ITEMS CITED :
- 5
- MOLECULAR FORMULA :
- C8-H7-N
- MOLECULAR WEIGHT :
- 117.16
- WISWESSER LINE NOTATION :
- NCR C1
HEALTH HAZARD DATAACUTE TOXICITY DATA - TYPE OF TEST :
- Standard Draize test
- ROUTE OF EXPOSURE :
- Administration into the eye
- SPECIES OBSERVED :
- Rodent - rabbit
- REFERENCE :
- 85JCAE "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986 Volume(issue)/page/year: -,904,1986 ** ACUTE TOXICITY DATA **
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 3 gm/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- ZAARAM Zentralblatt fuer Arbeitsmedizin und Arbeitsschutz. (Darmstadt, Fed. Rep. Ger.) V.1-25, 1951-75. Volume(issue)/page/year: 19,225,1969
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- >300 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 21,906,1978
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 1 gm/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- FRPSAX Farmaco, Edizione Scientifica. (Casella Postale 227, 27100 Pavia, Italy) V.8-43 1953-88 For publisher information, see FRMCE8 Volume(issue)/page/year: 41,41,1986
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Safety Information
| Personal Protective Equipment | Eyeshields;full-face respirator (US);Gloves;multi-purpose combination respirator cartridge (US);type ABEK (EN14387) respirator filter |
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| Hazard Codes | Xi:Irritant |
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| Risk Phrases | R36/38 |
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| Safety Phrases | S26-S36/37/39-S45-S37 |
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| RIDADR | 3276 |
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| WGK Germany | 3 |
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| RTECS | XV0525000 |
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| Packaging Group | I; II |
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| Hazard Class | 6.1 |
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| HS Code | 2926909090 |
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Customs
| HS Code | 2926909090 |
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| 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% |
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Articles3
More Articles
| 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 ... | |
| 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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Synonyms
| 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 |
| Benzonitrile, 3-methyl- |
| m-Methylbenzonitrile |
| m-Toluonitrile |
| m-Cyanotoluene |
| NCR C1 |
| EINECS 210-631-5 |
| Letrozole Impurity 6 |
