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| CAS No.: | 2597-56-0 |
|---|---|
| Name: | 2-Methoxy-4-nitrobenzoic acid |
| Article Data: | 13 |
| Molecular Structure: | |
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| Formula: | C8H7NO5 |
| Molecular Weight: | 197.147 |
| Synonyms: | o-Anisicacid, 4-nitro- (6CI,7CI,8CI);4-Nitro-2-methoxybenzoic acid;4-Nitro-o-anisic acid;NSC 229300; |
| EINECS: | 219-998-6 |
| Density: | 1.43 g/cm3 |
| Melting Point: | 146-148 °C(lit.) |
| Boiling Point: | 390.9 °C at 760 mmHg |
| Flash Point: | 190.2 °C |
| Appearance: | white to off-white crystalline solid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 92.35000 |
| LogP: | 1.82480 |
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Specification
This chemical is called 4-Nitro-o-anisic acid, and its systematic name is 2-methoxy-4-nitrobenzoic acid. With the molecular formula of C8H7NO5, its molecular weight is 197.14. The CAS registry number of this chemical is 2597-56-0. Additionally, its product categories are Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzoic Acid; Aromatics Compounds; Aromatics; C8; Carbonyl Compounds; Carboxylic Acids. In addition, this chemical should be sealed in the cool and dry place.
Other characteristics of the 4-Nitro-o-anisic acid can be summarised as followings: (1)ACD/LogP: 1.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.51; (4)ACD/LogD (pH 7.4): -1.32; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.11; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 81.35 Å2; (13)Index of Refraction: 1.588; (14)Molar Refractivity: 46.4 cm3; (15)Molar Volume: 137.8 cm3; (16)Polarizability: 18.39×10-24cm3; (17)Surface Tension: 58.7 dyne/cm; (18)Density: 1.43 g/cm3; (19)Flash Point: 190.2 °C; (20)Enthalpy of Vaporization: 67.54 kJ/mol; (21)Boiling Point: 390.9 °C at 760 mmHg; (22)Vapour Pressure: 8.25E-07 mmHg at 25°C.
Uses of this chemical: The 4-Nitro-o-anisic acid could react with pyridine-3,4-diamine, and obtain the 2-(2-methoxy-4-nitro-phenyl)-3H-imidazo[4,5-c]pyridine. This reaction needs the reagent of POCl3. The yield is 37 %. In addition, this reaction should be taken for 4 hours. The other condition is heating.
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When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: [O-][N+](=O)c1cc(OC)c(C(=O)O)cc1
2.InChI: InChI=1/C8H7NO5/c1-14-7-4-5(9(12)13)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11)
3.InChIKey: KPJXEWJRJKEOCD-UHFFFAOYAS