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Name |
2H-1-Benzopyran-2-one,3-[3-(4-chlorophenyl)-1-(5-chloro-2-thienyl)-3-hydroxypropyl]-4-hydroxy- |
EINECS | 245-132-1 |
CAS No. | 22619-35-8 | Density | 1.519 g/cm3 |
PSA | 98.91000 | LogP | 6.12250 |
Solubility | N/A | Melting Point |
104° |
Formula | C22H16Cl2O4S | Boiling Point | 660.002 °C at 760 mmHg |
Molecular Weight | 447.339 | Flash Point | 352.956 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Coumarin,3-[5-chloro-a-(p-chloro-b-hydroxyphenethyl)-2-thenyl]-4-hydroxy-(8CI);Apegmone;Tioclomarol; |
The 2H-1-Benzopyran-2-one,3-[3-(4-chlorophenyl)-1-(5-chloro-2-thienyl)-3-hydroxypropyl]-4-hydroxy- is an organic compound with the formula C22H16Cl2O4S. The IUPAC name of this chemical is 3-[3-(4-chlorophenyl)-1-(5-chlorothiophen-2-yl)-3-hydroxypropyl]-2-hydroxychromen-4-one. With the CAS registry number 22619-35-8, it is also named as 3-(5-Chloro-α-(p-chloro-β-hydroxyphenethyl)-2-thenyl)-4-hydroxycoumarin.
Physical properties about 2H-1-Benzopyran-2-one,3-[3-(4-chlorophenyl)-1-(5-chloro-2-thienyl)-3-hydroxypropyl]-4-hydroxy- are: (1)ACD/LogP: 5.55; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 1221; (6)ACD/BCF (pH 7.4): 21; (7)ACD/KOC (pH 5.5): 2854; (8)ACD/KOC (pH 7.4): 49; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 95 Å2; (13)Index of Refraction: 1.701; (14)Molar Refractivity: 113.984 cm3; (15)Molar Volume: 294.469 cm3; (16)Polarizability: 45.187×10-24cm3; (17)Surface Tension: 71.133 dyne/cm; (18)Density: 1.519 g/cm3; (19)Flash Point: 352.956 °C; (20)Enthalpy of Vaporization: 102.051 kJ/mol; (21)Boiling Point: 660.002 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(s1)C(CC(O)c2ccc(Cl)cc2)\C3=C(/O)c4ccccc4OC3=O
(2)InChI: InChI=1/C22H16Cl2O4S/c23-13-7-5-12(6-8-13)16(25)11-15(18-9-10-19(24)29-18)20-21(26)14-3-1-2-4-17(14)28-22(20)27/h1-10,15-16,25-26H,11H2
(3)InChIKey: WRGOVNKNTPWHLZ-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C22H16Cl2O4S/c23-13-7-5-12(6-8-13)16(25)11-15(18-9-10-19(24)29-18)20-21(26)14-3-1-2-4-17(14)28-22(20)27/h1-10,15-16,25-26H,11H2
(5)Std. InChIKey: WRGOVNKNTPWHLZ-UHFFFAOYSA-N