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| CAS No.: | 517-60-2 |
|---|---|
| Name: | MELLITIC ACID |
| Molecular Structure: | |
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| Formula: | C12H6O12 |
| Molecular Weight: | 342.172 |
| Synonyms: | Benzenehexacarboxylicacid (8CI,9CI);Mellitic acid (6CI);Hexacarboxybenzene;Mellic acid;NSC229358; |
| EINECS: | 208-243-6 |
| Density: | 2.078 g/cm3 |
| Melting Point: | 287 °C |
| Boiling Point: | 674.845 °C at 760 mmHg |
| Flash Point: | 375.911 °C |
| Solubility: | Completely soluble in water |
| Hazard Symbols: | Xi |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 223.80000 |
| LogP: | -0.12420 |
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Specification
The 1,2,3,4,5,6-Benzenehexacarboxylicacid, with the CAS registry number 517-60-2, is also known as Mellitic acid. Its EINECS registry number is 208-243-6. This chemical's molecular formula is C12H6O12 and molecular weight is 342.17. What's more, its IUPAC name is called Benzene-1,2,3,4,5,6-hexacarboxylic acid. It should be stored in a cool, dry and well-ventilated place. This chemical can be prepared by the oxidation of pure carbon or hexamethyl benzene, by alkaline potassium permanganate in the cold, or by hot concentrated nitric acid.
Physical properties about 1,2,3,4,5,6-Benzenehexacarboxylicacid are: (1)ACD/LogP: 0.79; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -5.18; (4)ACD/LogD (pH 7.4): -6.72; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 12; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 223.8 Å2; (13)Index of Refraction: 1.761; (14)Molar Refractivity: 67.833 cm3; (15)Molar Volume: 164.61 cm3; (16)Polarizability: 26.891×10-24cm3; (17)Surface Tension: 154.17 dyne/cm; (18)Density: 2.079 g/cm3; (19)Flash Point: 375.911 °C; (20)Enthalpy of Vaporization: 104.1 kJ/mol; (21)Boiling Point: 674.845 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
Uses of 1,2,3,4,5,6-Benzenehexacarboxylicacid: it is used to produce other chemicals. For example, it can react with pentan-1-ol to get 2,5,8-tripentyl-2,5,8-triaza-trindene-1,3,4,6,7,9-hexaone. This reaction needs reagents NH4OH, Ph3P, DIAD and solvent tetrahydrofuran at temperature of 150 °C. The reaction time is 96 hours. The yield is 20 %.
When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system or other mucous membranes. Therefore, you should wear suitable protective clothing. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1c(c(c(c(c1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O
(2) InChI: InChI=1S/C12H6O12/c13-7(14)1-2(8(15)16)4(10(19)20)6(12(23)24)5(11(21)22)3(1)9(17)18/h(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)
(3) InChIKey: YDSWCNNOKPMOTP-UHFFFAOYSA-N