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77769-21-2

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Basic Information
CAS No.: 77769-21-2
Name: 1,2-Dihydrotanshinquinone
Molecular Structure:
Molecular Structure of 77769-21-2 (1,2-Dihydrotanshinquinone)
Formula: C18H14O3
Molecular Weight: 278.307
Synonyms: 1,2-DT-Quinone;Phenanthro(1,2-b)furan-10,11-dione, 8,9-dihydro-1,6-dimethyl-;
Density: 1.286 g/cm3
Boiling Point: 495.6 °C at 760 mmHg
Flash Point: 244.6 °C
PSA: 47.28000
LogP: 3.98350
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Specification

The 1,2-Dihydrotanshinquinone is an organic compound with the formula C18H14O3. The IUPAC name of this chemical is 1,6-dimethyl-8,9-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione. With the CAS registry number 77769-21-2, it is also named as 1,2-DT-Quinone.

Physical properties about 1,2-Dihydrotanshinquinone are: (1)ACD/LogP: 4.55; (2)ACD/LogD (pH 5.5): 4.55; (3)ACD/LogD (pH 7.4): 4.55; (4)ACD/BCF (pH 5.5): 1689.98; (5)ACD/BCF (pH 7.4): 1689.98; (6)ACD/KOC (pH 5.5): 7114.02; (7)ACD/KOC (pH 7.4): 7114.02; (8)#H bond acceptors: 3; (9)Polar Surface Area: 47.28 Å2; (10)Index of Refraction: 1.629; (11)Molar Refractivity: 76.88 cm3; (12)Molar Volume: 216.2 cm3; (13)Polarizability: 30.48×10-24cm3; (14)Surface Tension: 51.5 dyne/cm; (15)Density: 1.286 g/cm3; (16)Flash Point: 244.6 °C; (17)Enthalpy of Vaporization: 76.32 kJ/mol; (18)Boiling Point: 495.6 °C at 760 mmHg; (19)Vapour Pressure: 5.81E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2c1c4c(ccc1c3occ(c3C2=O)C)\C(=C/CC4)C
(2)InChI: InChI=1/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h4,6-8H,3,5H2,1-2H3
(3)InChIKey: OYOSADAKNZWZGA-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h4,6-8H,3,5H2,1-2H3
(5)Std. InChIKey: OYOSADAKNZWZGA-UHFFFAOYSA-N