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| CAS No.: | 5345-42-6 |
|---|---|
| Name: | 3-Methyl-2-nitroanisole |
| Article Data: | 24 |
| Molecular Structure: | |
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|
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| Formula: | C8H9NO3 |
| Molecular Weight: | 167.164 |
| Synonyms: | Anisole,3-methyl-2-nitro- (6CI,7CI,8CI);1-Methoxy-3-methyl-2-nitrobenzene;3-Methoxy-2-nitrotoluene;3-Methyl-2-nitroanisole;NSC 3040; |
| EINECS: | 226-295-8 |
| Density: | 1.18 g/cm3 |
| Melting Point: | 48-50 ºC |
| Boiling Point: | 271.1 °C at 760 mmHg |
| Flash Point: | 128.4 °C |
| Appearance: | White to yellowish crystals |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 22-36/37/38 |
| Safety: | 24/25-36-26 |
| Transport Information: | UN 2811 |
| PSA: | 55.05000 |
| LogP: | 2.43500 |
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Specification
The Benzene,1-methoxy-3-methyl-2-nitro-, with the CAS registry number 5345-42-6, is also known as 3-Methyl-2-nitroanisole. It belongs to the product categories of Aromatic Ethers; Aromatic Hydrocarbons (substituted) & Derivatives; Phenyls & Phenyl-Het; Anisoles, Alkyloxy Compounds & Phenylacetates; Nitro Compounds; Nitrogen Compounds; Organic Building Blocks; Pesticides&Metabolites. Its EINECS number is 226-295-8. This chemical's molecular formula is C8H9NO3 and formula weight is 167.16. What's more, its IUPAC name is 1-methoxy-3-methyl-2-nitrobenzene.
Physical properties of Benzene,1-methoxy-3-methyl-2-nitro- are: (1)ACD/LogP: 2.19; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 27.19; (4)ACD/KOC (pH 5.5): 370.17; (5)#H bond acceptors: 4; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 55.05 Å2; (9)Index of Refraction: 1.538; (10)Molar Refractivity: 44.3 cm3; (11)Molar Volume: 141.5 cm3; (12)Surface Tension: 40.4 dyne/cm; (13)Density: 1.18 g/cm3; (14)Flash Point: 128.4 °C; (15)Enthalpy of Vaporization: 48.88 kJ/mol; (16)Boiling Point: 271.1 °C at 760 mmHg; (17)Vapour Pressure: 0.0109 mmHg at 25°C.
Uses of Benzene,1-methoxy-3-methyl-2-nitro-: it can be used to produce 3-(3-methoxy-2-nitro-phenyl)-2-oxo-protonic acid ethyl ester at the temperature of 20°C. It will need reagent t-BuOK and solvent diethyl ether. The yield is about 70%.
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When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed. It is irritating to eyes, respiratory system and skin. When using it, you should wear suitable protective clothing. You should avoid contact with skin and eyes. In case of contact with eyes, you need rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=C(C(=CC=C1)OC)[N+](=O)[O-]
(2)InChI: InChI=1S/C8H9NO3/c1-6-4-3-5-7(12-2)8(6)9(10)11/h3-5H,1-2H3
(3)InChIKey: MGBRGNWARSQECY-UHFFFAOYSA-N