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CAS No.: | 96784-54-2 |
---|---|
Name: | 3-Methyl-4-nitrobenzonitrile |
Article Data: | 8 |
Molecular Structure: | |
Formula: | C8H6N2O2 |
Molecular Weight: | 162.148 |
Synonyms: | 3-methyl-4-nitro-benzonitrile; |
Density: | 1.26 g/cm3 |
Melting Point: | 81-83 °C |
Boiling Point: | 322.2 °C at 760 mmHg |
Flash Point: | 148.6 °C |
Solubility: | Insoluble in water |
Appearance: | Light yellow crystalline powder |
Hazard Symbols: | T,Xi |
Risk Codes: | 20/21/22-36/37/38 |
Safety: | 26-36/37/39-45-36 |
PSA: | 69.61000 |
LogP: | 2.29808 |
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The IUPAC name of this chemical is 3-methyl-4-nitrobenzonitrile. With the CAS registry number 96784-54-2, it is also named as benzonitrile, 3-methyl-4-nitro-. The product's category is Aromatic Nitriles. It is light yellow crystalline powder which is insoluble in water and stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of 3-Methyl-4-nitrobenzonitrile can be summarized as: (1)ACD/LogP: 1.65; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 69.61 Å2; (7)Index of Refraction: 1.568; (8)Molar Refractivity: 41.97 cm3; (9)Molar Volume: 128.2 cm3; (10)Polarizability: 16.64×10-24 cm3; (11)Surface Tension: 54.3 dyne/cm; (12)Enthalpy of Vaporization: 56.4 kJ/mol; (13)Vapour Pressure: 0.000284 mmHg at 25°C; (14)Exact Mass: 162.042927; (15)MonoIsotopic Mass: 162.042927; (16)Topological Polar Surface Area: 69.6; (17)Heavy Atom Count: 12; (18)Complexity: 225.
Uses of 3-Methyl-4-nitrobenzonitrile: It can be used to produce 4-amino-3-methyl-benzonitrile. This reaction needs reagents tin dichloride and fuming hydrochloric acid.
When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must 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 whenever possible.)
People can use the following data to convert to the molecule structure.
1. SMILES:O=[N+]([O-])c1ccc(C#N)cc1C
2. InChI:InChI=1/C8H6N2O2/c1-6-4-7(5-9)2-3-8(6)10(11)12/h2-4H,1H3
3. InChIKey:IHVNKSXTJZNBQA-UHFFFAOYAW