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| CAS No.: | 1955-46-0 |
|---|---|
| Name: | Methyl 5-nitroisophthalate |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C9H7NO6 |
| Molecular Weight: | 225.158 |
| Synonyms: | 1,3-Benzenedicarboxylicacid, 5-nitro-, monomethyl ester (9CI);Isophthalic acid, 5-nitro-, methylester (7CI);Isophthalic acid, 5-nitro-, monomethyl ester (8CI);3-Carbomethoxy-5-nitrobenzoic acid;3-Methoxycarbonyl-5-nitrobenzoic acid;3-Nitro-5-(methoxycarbonyl)benzoic acid;5-Nitro-1,3-benzenedicarboxylic acidmethyl ester;5-Nitro-1,3-benzenedicarboxylic acid monomethyl ester;5-Nitro-3-(carbomethoxy)benzoic acid;5-Nitroisophthalic acid methyl ester;5-Nitroisophthalic acid monomethyl ester;Methyl hydrogen 5-nitroisophthalate; |
| EINECS: | 217-793-6 |
| Density: | 1.35 g/cm3 |
| Melting Point: | 180-182 °C(lit.) |
| Boiling Point: | 360.199 °C at 760 mmHg |
| Flash Point: | 164.79 °C |
| Solubility: | insoluble in water |
| Appearance: | slightly yellow fine crystalline powder |
| Hazard Symbols: |
 T+
|
| Risk Codes: | 36/37/38-26/27/28 |
| Safety: | 22-24/25-45-36/37/39 |
| Transport Information: | UN 2811 |
| PSA: | 109.42000 |
| LogP: | 1.60280 |
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Specification
The 1,3-Benzenedicarboxylicacid, 5-nitro-, 1-methyl ester, with the CAS registry number 1955-46-0, is also known as Dimethyl 5-nitroisophthalate. It belongs to the product categories of Phthalic Acids, Esters and Derivatives. Its EINECS registry number is 217-793-6. This chemical's molecular formula is C9H7NO6 and molecular weight is 225.15. What's more, its IUPAC name is called 3-Methoxycarbonyl-5-nitrobenzoic acid. It should be stored in a cool, dry and well-ventilated place. This chemical can be prepared by Dimethyl 5-nitrobenzene-1,3-dicarboxylate via hydrolyzing.
Physical properties about 1,3-Benzenedicarboxylicacid, 5-nitro-, 1-methyl ester are: (1)ACD/LogP: 2.329; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.33; (4)ACD/LogD (pH 7.4): 2.33; (5)ACD/BCF (pH 5.5): 34.67; (6)ACD/BCF (pH 7.4): 34.67; (7)ACD/KOC (pH 5.5): 440.44; (8)ACD/KOC (pH 7.4): 440.44; (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: 56.345 cm3; (15)Molar Volume: 177.061 cm3; (16)Polarizability: 22.337×10-24cm3; (17)Surface Tension: 50.694 dyne/cm; (18)Density: 1.351 g/cm3; (19)Flash Point: 164.79 °C; (20)Enthalpy of Vaporization: 60.589 kJ/mol; (21)Boiling Point: 360.199 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
Uses of 1,3-Benzenedicarboxylicacid, 5-nitro-, 1-methyl ester: (1) it is used as intermediates in organic synthesis; (2) it is used to produce other chemicals. For example, it can react with p-tert-butylcalix[4]arene to get 5,11,17,23-tetra-tert-butyl-25,27-bis[(3-carbomethoxy-5-nitrobenzoyl)oxy]-26,28-dihydroxycalix[4]arene. The reaction occurs with reagents dichlorophenylphospate, DMF, pyridine and solvent CH2Cl2 at ambient temperature. The yield is 75 %.
![1,3-Benzenedicarboxylicacid, 5-nitro-, 1-methyl ester can react with p-tert-butylcalix[4]arene to get 5,11,17,23-tetra-tert-butyl-25,27-bis[(3-carbomethoxy-5-nitrobenzoyl)oxy]-26,28-dihydroxycalix[4]arene.](/UserFilesUpload/Uses of 1,3-Benzenedicarboxylicacid, 5-nitro-, 1-methyl ester.png)
When you are dealing with this chemical, you should be very careful. This chemical may cause damage to health at low levels. It's very toxic by inhalation, in contact with skin and if swallowed. It may cause cancer and heritable genetic damage. You should avoid exposuring and breathing dust. You had better obtain special instructions before using it. Therefore, you should wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1) SMILES: O=[N+]([O-])c1cc(cc(C(=O)OC)c1)C(=O)OC
(2) InChI: InChI=1S/C10H9NO6/c1-16-9(12)6-3-7(10(13)17-2)5-8(4-6)11(14)15/h3-5H,1-2H3
(3) InChIKey: GGTSJKFPGKFLCZ-UHFFFAOYSA-N