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| CAS No.: | 56043-01-7 |
|---|---|
| Name: | 2-AMINO-6-METHYLBENZONITRILE |
| Article Data: | 8 |
| Molecular Structure: | |
|
|
|
| Formula: | C8H8N2 |
| Molecular Weight: | 132.165 |
| Synonyms: | 2-Amino-6-methylbenzonitrile;2-Cyano-3-methylaniline;NSC 131291; |
| Density: | 1.1 g/cm3 |
| Melting Point: | 127-132 °C |
| Boiling Point: | 287.6 °C at 760 mmHg |
| Flash Point: | 127.7 °C |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 36/37/38-20/21/22 |
| Safety: | 26-36 |
| PSA: | 49.81000 |
| LogP: | 2.03008 |
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- Total:32 Page 1 of 1 1
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Specification
The Benzonitrile,2-amino-6-methyl- with the CAS number 56043-01-7 is also called 2-Cyano-3-methylaniline. Both the systematic name and IUPAC name are 2-amino-6-methylbenzonitrile. Its molecular formula is C8H8N2. This chemical is a kind of organics. It should be stored in dry and cool environment.
The properties of the Benzonitrile,2-amino-6-methyl- are: (1)ACD/LogP: 1.86; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 27.03Å2; (7)Index of Refraction: 1.575; (8)Molar Refractivity: 39.56 cm3; (9)Molar Volume: 119.5 cm3; (10)Polarizability: 15.68×10-24cm3; (11)Surface Tension: 50.7 dyne/cm; (12)Enthalpy of Vaporization: 52.68 kJ/mol; (13)Vapour Pressure: 0.00246 mmHg at 25°C.
Preparation: This chemical can be prepared by 2-methyl-6-nitro-benzonitrile. This reaction needs reagent hydriodic acid and red phosphorus.
Uses: This chemical can react with carbamimidoyl chloride; hydrochloride to prepare 5-methyl-quinazoline-2,4-diamine. This reaction needs solvent bis-(2-methoxy-ethyl) ether at temperature of 130 - 150 °C. The reaction time is 95 min. The yield is 73%.
While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1c(cccc1N)C
(2)InChI: InChI=1/C8H8N2/c1-6-3-2-4-8(10)7(6)5-9/h2-4H,10H2,1H3
(3)InChIKey: PKOMYWHVCYHAHW-UHFFFAOYAM