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CAS No.: | 54949-15-4 |
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Name: | 4,6-DICHLORO-2H-1-BENZOTHIINE-3-CARBALDEHYDE |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C10H6Cl2OS |
Molecular Weight: | 245.13 |
Synonyms: | 4,6-Dichloro-2H-1-benzothiine-3-carbaldehyde;2H-1-Benzothiopyran-3-carboxaldehyde, 4,6-dichloro-; |
Density: | 1.498 g/cm3 |
Melting Point: | 84 °C |
Boiling Point: | 388.407 °C at 760 mmHg |
Flash Point: | 188.702 °C |
PSA: | 42.37000 |
LogP: | 3.59450 |
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4,6-Dichloro-2H-thiochromene-3-carbaldehyde is an organic compound with the formula C10H6Cl2OS, and its systematic name is the same with the product name. With the CAS registry number 54949-15-4, it is also named as 2H-1-Benzothiopyran-3-carboxaldehyde, 4,6-dichloro-. In addition, the molecular weight is 245.13.
Physical properties of 4,6-Dichloro-2H-thiochromene-3-carbaldehyde are: (1)ACD/LogP: 5.435; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.44; (4)ACD/LogD (pH 7.4): 5.44; (5)ACD/BCF (pH 5.5): 7948.65; (6)ACD/BCF (pH 7.4): 7948.65; (7)ACD/KOC (pH 5.5): 21548.66; (8)ACD/KOC (pH 7.4): 21548.66; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 42.37 Å2; (13)Index of Refraction: 1.664; (14)Molar Refractivity: 60.697 cm3; (15)Molar Volume: 163.616 cm3; (16)Polarizability: 24.062×10-24cm3; (17)Surface Tension: 57.28 dyne/cm; (18)Density: 1.498 g/cm3; (19)Flash Point: 188.702 °C; (20)Enthalpy of Vaporization: 63.761 kJ/mol; (21)Boiling Point: 388.407 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc2ccc1SCC(=C(/Cl)c1c2)/C=O
(2)Std. InChI: InChI=1S/C10H6Cl2OS/c11-7-1-2-9-8(3-7)10(12)6(4-13)5-14-9/h1-4H,5H2
(3)Std. InChIKey: DJCRJCROFFNHCT-UHFFFAOYSA-N