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| CAS No.: | 620-22-4 |
|---|---|
| Name: | m-Tolunitrile |
| Article Data: | 232 |
| Molecular Structure: | |
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| Formula: | C8H7N |
| Molecular Weight: | 117.15 |
| Synonyms: | m-Tolunitrile(8CI);3-Cyanotoluene;3-Methylbenzonitrile;3-Tolunitrile;3-Tolyl cyanide;NSC 75453;m-Cyanotoluene;m-Methylbenzonitrile;m-Toluenenitrile; |
| EINECS: | 210-631-5 |
| Density: | 0.976 g/cm3 |
| Melting Point: | -23 °C(lit.) |
| Boiling Point: | 213.8 °C at 760 mmHg |
| Flash Point: | 86.7 °C |
| Solubility: | Insoluble in water |
| Appearance: | clear colourless to very slightly yellow liquid |
| Hazard Symbols: |
 Xn,  Xi
|
| Risk Codes: | 20/21/22-36/37/38-36/38 |
| Safety: | 26-36/37/39-45-37-36 |
| PSA: | 23.79000 |
| LogP: | 1.86668 |
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Specification
The m-Tolunitrile, with the CAS registry number 620-22-4, is also known as 1-Methyl-3-cyanobenzene. It belongs to the product categories of Aromatic Hydrocarbons (substituted) & Derivatives; Aromatic Nitriles. Its EINECS registry number is 210-631-5. Its IUPAC name is called 3-methylbenzonitrile. This chemical's classification codes are Drug / Therapeutic Agent; Skin / Eye Irritant. The product should be sealed and stored in cool and dry place. What's more, it should be protected from strong oxides. This chemical can be used as an organic synthesis intermediates. Besides, it is mainly used for synthesis of methyl benzoic acid.
Physical properties of m-Tolunitrile: (1)ACD/LogP: 2.12; (2)ACD/LogD (pH 5.5): 2.12; (3)ACD/LogD (pH 7.4): 2.12; (4)ACD/BCF (pH 5.5): 23.85; (5)ACD/BCF (pH 7.4): 23.85; (6)ACD/KOC (pH 5.5): 336.96; (7)ACD/KOC (pH 7.4): 336.96; (8)#H bond acceptors: 1; (9)Index of Refraction: 1.531; (10)Molar Refractivity: 35.94 cm3; (11)Molar Volume: 116.1 cm3; (12)Surface Tension: 39.6 dyne/cm; (13)Density: 1 g/cm3; (14)Flash Point: 86.7 °C; (15)Enthalpy of Vaporization: 45.01 kJ/mol; (16)Boiling Point: 213.8 °C at 760 mmHg; (17)Vapour Pressure: 0.161 mmHg at 25°C.
Preparation: this chemical can be prepared by 3-methyl-benzamide. This reaction will need reagent 2-(trifluoroacetyloxy)pyridine and solvent acetonitrile. The reaction time is 5 hours. The yield is about 77%.
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Uses of m-Tolunitrile: it can be used to produce b-amino-3-methyl-cinnamonitrile at temperature of 5 - 10 °C. This reaction will need reagent ultrasonically dispersed potassium, naphthaline and solvent bis-(2-methoxy-ethyl) ether, toluene with reaction time of 30 hours. The yield is about 73%.
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When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes and may cause damage to health. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC=CC(=C1)C#N
(2)InChI: InChI=1S/C8H7N/c1-7-3-2-4-8(5-7)6-9/h2-5H,1H3
(3)InChIKey: BOHCMQZJWOGWTA-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 1gm/kg (1000mg/kg) | Farmaco, Edizione Scientifica. Vol. 41, Pg. 41, 1986. | |
| mouse | LD50 | oral | > 300mg/kg (300mg/kg) | Journal of Medicinal Chemistry. Vol. 21, Pg. 906, 1978. | |
| rat | LD50 | oral | 3gm/kg (3000mg/kg) | Zentralblatt fuer Arbeitsmedizin und Arbeitsschutz. Vol. 19, Pg. 225, 1969. |