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| CAS No.: | 16854-67-4 |
|---|---|
| Name: | 4-Hydroxylthiocoumarin |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C9H6O2S |
| Molecular Weight: | 178.211 |
| Synonyms: | 1-Thiocoumarin,4-hydroxy- (6CI,7CI,8CI);4-Hydroxy-1-(2H)-benzothiopyran-2-one;4-Hydroxy-1-thiacoumarin;4-Hydroxy-1-thiocoumarin;4-Hydroxy-2-oxo-2H-1-benzothiopyran;4-Hydroxy-2H-1-benzothiopyran-2-one;4-Hydroxythiocoumarin; |
| Density: | 1.478 g/cm3 |
| Melting Point: | 209 °C(Solv: water (7732-18-5)) |
| Boiling Point: | 307.4 °C at 760 mmHg |
| Flash Point: | 139.7 °C |
| PSA: | 65.54000 |
| LogP: | 1.96710 |
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Specification
The 4-Hydroxylthiocoumarin, with CAS registry number 16854-67-4, is also called 2-Hydroxy-4H-thiochromen-4-one. And its IUPAC name is 2-hydroxythiochromen-4-one. And the chemical formula of this chemical is C9H6O2S.
Physical properties of 4-Hydroxylthiocoumarin: (1)ACD/LogP: 1.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.28; (4)ACD/LogD (pH 7.4): -1.49; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 11.3; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 51.6 Å2; (13)Index of Refraction: 1.726; (14)Molar Refractivity: 47.9 cm3; (15)Molar Volume: 120.5 cm3; (16)Polarizability: 18.99×10-24cm3; (17)Surface Tension: 71.9 dyne/cm; (18)Enthalpy of Vaporization: 57.86 kJ/mol; (19)Vapour Pressure: 0.000315 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C\1c2c(SC(/O)=C/1)cccc2
(2)InChI: InChI=1/C9H6O2S/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,11H
(3)InChIKey: OSIDMAJZERBPOJ-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C9H6O2S/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,11H
(5)Std. InChIKey: OSIDMAJZERBPOJ-UHFFFAOYSA-N