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| CAS No.: | 610-22-0 |
|---|---|
| Name: | Dimethyl 4-nitrophthalate |
| Article Data: | 17 |
| Molecular Structure: | |
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| Formula: | C10H9NO6 |
| Molecular Weight: | 239.185 |
| Synonyms: | 1,2-Benzenedicarboxylicacid, 4-nitro-, dimethyl ester (9CI);Phthalic acid, 4-nitro-, dimethyl ester (6CI,7CI,8CI);1,2-Bis(methoxycarbonyl)-4-nitrobenzene;4-Nitro-1,2-benzenedicarboxylic aciddimethyl ester;4-Nitrophthalic acid dimethyl ester;Dimethyl4-nitrobenzene-1,2-dicarboxylate;Dimethyl 4-nitrophthalate;NSC 9410; |
| EINECS: | 210-212-7 |
| Density: | 1.35 g/cm3 |
| Melting Point: | 64-66 °C(lit.) |
| Boiling Point: | 314.6 °C at 760 mmHg |
| Flash Point: | 153.8 °C |
| Appearance: | white or light yellow powder |
| Hazard Symbols: |
 Xn
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| Risk Codes: | 22 |
| Safety: | 22-24/25 |
| PSA: | 98.42000 |
| LogP: | 1.69120 |
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Specification
The CAS registry number of Dimethyl 4-nitrophthalate is 610-22-0. The IUPAC name is dimethyl 4-nitrobenzene-1,2-dicarboxylate. Its EINECS registry number is 210-212-7. In addition, the molecular formula is C10H9NO6 and the molecular weight is 239.1816. It is a kind of white to light yellow powder and belongs to the classes of Fine Chemical & Intermediates; Aromatic Esters; C10 to C11; Carbonyl Compounds; Esters.
Physical properties about this chemical are: (1)ACD/LogP: 1.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.13; (4)ACD/LogD (pH 7.4): 1.13; (5)ACD/BCF (pH 5.5): 4.27; (6)ACD/BCF (pH 7.4): 4.27; (7)ACD/KOC (pH 5.5): 98.45; (8)ACD/KOC (pH 7.4): 98.45; (9)#H bond acceptors: 7; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 98.42 Å2; (13)Index of Refraction: 1.549; (14)Molar Refractivity: 56.34 cm3; (15)Molar Volume: 177 cm3; (16)Polarizability: 22.33 ×10-24cm3; (17)Surface Tension: 50.6 dyne/cm; (18)Density: 1.35 g/cm3; (19)Flash Point: 153.8 °C; (20)Enthalpy of Vaporization: 55.57 kJ/mol; (21)Boiling Point: 314.6 °C at 760 mmHg; (22)Vapour Pressure: 0.000462 mmHg at 25°C.
Preparation of Dimethyl 4-nitrophthalate: it can be prepared by phthalic acid dimethyl ester. The other product is 3-nitro-phthalic acid dimethyl ester. This reaction is a kind of kyodai nitration. The reaction will need reagents NO2, O3 and FeCl3 and solvent 1,2-dichloro-ethane. And the reaction time is 1.5 hours at reaction temperature of 5 °C. In addition, the yield is about 52%.
Uses of Dimethyl 4-nitrophthalate: it is used as intermediate to produce antiviral drugs. And it can react with 2,2,2-trifluoro-ethanol to get 4-(2,2,2-trifluoro-ethoxy)-phthalic acid dimethyl ester. This reaction divides into two steps and will need reagents NaH and solvent dimethylformamide. And the reaction time of the first step is 20 minutes at reaction temperature of 20 °C. In addition, the reaction time of the second step is 24 hourd at reaction temperature of 20 °C. The yield is about 79%.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed. During using it, do not breathe dust and should avoid contact with skin and eyes. This material may have harm to the environment, especially to the water.
You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(c(C(=O)OC)cc1)C(=O)OC
(2)InChI: InChI=1/C10H9NO6/c1-16-9(12)7-4-3-6(11(14)15)5-8(7)10(13)17-2/h3-5H,1-2H3
(3)InChIKey: XWBDWELWBUWSNI-UHFFFAOYAD