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| CAS No.: | 548-89-0 |
|---|---|
| Name: | GYROPHORIC ACID |
| Molecular Structure: | |
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| Formula: | C24H20O10 |
| Molecular Weight: | 468.417 |
| Synonyms: | 4-({4-[(2,4-Dihydroxy-6-methylbenzoyl)oxy]-2-hydroxy-6-methylbenzoyl}oxy)-2-hydroxy-6-methylbenzoic acid;Triorsellic acid;Gyrophoric acid;NSC 646006; |
| Density: | 1.504 g/cm3 |
| Boiling Point: | 693.9 °C at 760 mmHg |
| Flash Point: | 238.5 °C |
| PSA: | 170.82000 |
| LogP: | 3.57080 |
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Specification
The Benzoic acid,4-[(2,4-dihydroxy-6-methylbenzoyl)oxy]-2-hydroxy-6-methyl-,4-carboxy-3-hydroxy-5-methylphenyl ester, with the CAS registry number 548-89-0, is also known as Gyrophoric acid. This chemical's molecular formula is C24H20O10 and molecular weight is 468.41. What's more, its systematic name is 4-({4-[(2,4-Dihydroxy-6-methylbenzoyl)oxy]-2-hydroxy-6-methylbenzoyl}oxy)-2-hydroxy-6-methylbenzoic acid.
Physical properties of Benzoic acid,4-[(2,4-dihydroxy-6-methylbenzoyl)oxy]-2-hydroxy-6-methyl-,4-carboxy-3-hydroxy-5-methylphenyl ester are: (1)ACD/LogP: 6.62; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 3.46; (4)ACD/LogD (pH 7.4): 2.6; (5)ACD/BCF (pH 5.5): 43.48; (6)ACD/BCF (pH 7.4): 6.05; (7)ACD/KOC (pH 5.5): 65.44; (8)ACD/KOC (pH 7.4): 9.11; (9)#H bond acceptors: 10; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 115.82 Å2; (13)Index of Refraction: 1.686; (14)Molar Refractivity: 118.47 cm3; (15)Molar Volume: 311.3 cm3; (16)Polarizability: 46.96×10-24 cm3; (17)Surface Tension: 75.3 dyne/cm; (18)Density: 1.504 g/cm3; (19)Flash Point: 238.5 °C; (20)Enthalpy of Vaporization: 106.75 kJ/mol; (21)Boiling Point: 693.9 °C at 760 mmHg; (22)Vapour Pressure: 3.27E-20 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Oc1cc(c(C(=O)O)c(O)c1)C)c3c(cc(OC(=O)c2c(cc(O)cc2O)C)cc3O)C
(2)InChI: InChI=1S/C24H20O10/c1-10-4-13(25)7-16(26)20(10)23(31)34-15-6-12(3)21(18(28)9-15)24(32)33-14-5-11(2)19(22(29)30)17(27)8-14/h4-9,25-28H,1-3H3,(H,29,30)
(3)InChIKey: ATQPZSQVWCPVGV-UHFFFAOYSA-N