Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
4H-1-Benzothiopyran-4-one, 6-bromo-2,3-dihydro- |
EINECS | N/A |
CAS No. | 13735-13-2 | Density | 1.638 g/cm3 |
PSA | 42.37000 | LogP | 3.12760 |
Solubility | N/A | Melting Point |
66-69℃ |
Formula | C9H7BrOS | Boiling Point | 356.706 °C at 760 mmHg |
Molecular Weight | 243.124 | Flash Point | 169.53 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 36/37 | Risk Codes | 43 |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
6-Bromothiochroman-4-one; |
Article Data | 19 |
The 4H-1-Benzothiopyran-4-one, 6-bromo-2,3-dihydro-, with the CAS registry number of 13735-13-2, is also known as 6-Bromothiochroman-4-one. Its molecular formula is C9H7BrOS and molecular weight is 243.12028. What's more, its systematic name is 6-Bromo-2,3-dihydro-4H-thiochromen-4-one.
Physical properties about the 4H-1-Benzothiopyran-4-one, 6-bromo-2,3-dihydro- are: (1)ACD/LogP: 2.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 152; (6)ACD/BCF (pH 7.4): 152; (7)ACD/KOC (pH 5.5): 1270; (8)ACD/KOC (pH 7.4): 1270; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 42.37 Å2; (13)Index of Refraction: 1.654; (14)Molar Refractivity: 54.41 cm3; (15)Molar Volume: 148.423 cm3; (16)Surface Tension: 53.366 dyne/cm; (17)Density: 1.638 g/cm3; (18)Flash Point: 169.53 °C; (19)Enthalpy of Vaporization: 60.2 kJ/mol; (20)Boiling Point: 356.706 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Brc1ccc2SCCC(=O)c2c1
(2) InChI: InChI=1/C9H7BrOS/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5H,3-4H2
(3) InChIKey: SBNPYDJTVGRDAA-UHFFFAOYAG