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| CAS No.: | 6364-19-8 |
|---|---|
| Name: | 3,9-perylenedicarboxylic acid |
| Molecular Structure: | |
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| Formula: | C22H12O4 |
| Molecular Weight: | 340.335 |
| Synonyms: | Perylene-3, 9-dicarboxylic acid; |
| EINECS: | 228-852-0 |
| Density: | 1.538 g/cm3 |
| Boiling Point: | 694.3 °C at 760 mmHg |
| Flash Point: | 387.7 °C |
| PSA: | 74.60000 |
| LogP: | 5.13360 |
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Specification
The 3, 9-Perylenedicarboxylicacid, with the CAS registry number of 6364-19-8, is also known as 3, 9-Perylenedicarboxylic acid. Its EINECS registry number is 228-852-0. This chemical's molecular formula is C22H12O4 and molecular weight is 340.32828. What's more, its IUPAC name is Perylene-3, 9-dicarboxylic acid.
Physical properties about 3, 9-Perylenedicarboxylicacid are: (1)ACD/LogP: 5.75; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.13; (4)ACD/LogD (pH 7.4): 1.61; (5)ACD/BCF (pH 5.5): 3.32; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 7.69; (8)ACD/KOC (pH 7.4): 2.29; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.916; (14)Molar Refractivity: 104.16 cm3; (15)Molar Volume: 221.1 cm3; (16)Surface Tension: 88.2 dyne/cm; (17)Density: 1.538 g/cm3; (18)Flash Point: 387.7 °C; (19)Enthalpy of Vaporization: 106.81 kJ/mol; (20)Boiling Point: 694.3 °C at 760 mmHg; (21)Vapour Pressure: 3.07E-20 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c5c3cccc4c1ccc(C(=O)O)c2c1c(ccc2)c(c34)cc5
(2) InChI: InChI=1/C22H12O4/c23-21(24)17-9-8-16-12-4-2-6-14-18(22(25)26)10-7-15(20(12)14)11-3-1-5-13(17)19(11)16/h1-10H,(H,23,24)(H,25,26)
(3) InChIKey: SDPOODQJUWAHOW-UHFFFAOYAS