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| CAS No.: | 55481-88-4 |
|---|---|
| Name: | MOLLUGIN |
| Molecular Structure: | |
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| Formula: | C17H16O4 |
| Molecular Weight: | 284.31 |
| Synonyms: | Mollugin;Rubimaillin;Methyl 6-hydroxy-2,2-dimethylbenzo[h]chromene-5-carboxylate; |
| EINECS: | 208-727-7 |
| Density: | 1.239 g/cm3 |
| Melting Point: | 132-134oC |
| Boiling Point: | 453.2 °C at 760 mmHg |
| Flash Point: | 167.5 °C |
| Safety: | 24/25 |
| PSA: | 55.76000 |
| LogP: | 3.51620 |
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Specification
The IUPAC name of Mollugin is methyl 6-hydroxy-2,2-dimethylbenzo[h]chromene-5-carboxylate. With the CAS registry number 55481-88-4, it is also named as Rubimaillin. The product's category is Reference Substance. In addition, its molecular formula is C17H16O4 and molecular weight is 284.31.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 5.16; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.15; (4)ACD/LogD (pH 7.4): 5.11; (5)ACD/BCF (pH 5.5): 4864.96; (6)ACD/BCF (pH 7.4): 4425.93; (7)ACD/KOC (pH 5.5): 15158.21; (8)ACD/KOC (pH 7.4): 13790.28; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.618; (14)Molar Refractivity: 80.45 cm3; (15)Molar Volume: 229.4 cm3; (16)Polarizability: 31.89×10-24cm3; (17)Surface Tension: 52 dyne/cm; (18)Density: 1.239 g/cm3; (19)Flash Point: 167.5 °C; (20)Enthalpy of Vaporization: 73.99 kJ/mol; (21)Boiling Point: 453.2 °C at 760 mmHg; (22)Vapour Pressure: 7.86E-09 mmHg at 25 °C.
Preparation of Mollugin: this chemical can be prepared by 6-Hydroxy-2,2-dimethyl-3,4-dihydro-2H-benzo[H]chromene-5-carboxylic acid methyl ester.
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This reaction needs DDQ and Dioxane by heating. The yield is 72 %.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OC)c3c\1c(OC(/C=C/1)(C)C)c2ccccc2c3O
(2)InChI: InChI=1/C17H16O4/c1-17(2)9-8-12-13(16(19)20-3)14(18)10-6-4-5-7-11(10)15(12)21-17/h4-9,18H,1-3H3
(3)InChIKey: VLGATXOTCNBWIT-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C17H16O4/c1-17(2)9-8-12-13(16(19)20-3)14(18)10-6-4-5-7-11(10)15(12)21-17/h4-9,18H,1-3H3
(5)Std. InChIKey: VLGATXOTCNBWIT-UHFFFAOYSA-N