-
Name
6,7-Difluoro-2,3-dihydro-4H-1-benzothiopyran-4-one
- EINECS
- CAS No. 1097802-78-2
- Article Data4
- CAS DataBase
- Density 1.423 g/cm3
- Solubility
- Melting Point
- Formula C9H6F2OS
- Boiling Point 315.1 °C at 760 mmHg
- Molecular Weight 200.209
- Flash Point 144.4 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 6,7-Difluoro-2,3-dihydro-4H-1-benzothiopyran-4-one;
- PSA 42.37000
- LogP 2.64330
6,7-Difluoro-2,3-dihydro-4H-1-benzothiopyran-4-one Specification
The systematic name of 6,7-Difluoro-2,3-dihydro-4H-1-benzothiopyran-4-one is 6,7-difluoro-2,3-dihydro-4H-thiochromen-4-one. With the CAS registry number 1097802-78-2, it is also named as 4H-1-Benzothiopyran-4-one,6,7-difluoro-2,3-dihydro-. In addition, its molecular formula is C9H6F2OS and its molecular weight is 200.21.
The other characteristics of 6,7-Difluoro-2,3-dihydro-4H-1-benzothiopyran-4-one can be summarized as: (1)ACD/LogP: 2.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.12; (4)ACD/LogD (pH 7.4): 2.12; (5)ACD/BCF (pH 5.5): 24.21; (6)ACD/BCF (pH 7.4): 24.21; (7)ACD/KOC (pH 5.5): 340.67; (8)ACD/KOC (pH 7.4): 340.67; (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: 1.578; (14)Molar Refractivity: 46.7 cm3; (15)Molar Volume: 140.6 cm3; (16)Polarizability: 18.51×10-24cm3; (17)Surface Tension: 45.2 dyne/cm; (18)Density: 1.423 g/cm3; (19)Flash Point: 144.4 °C; (20)Enthalpy of Vaporization: 55.63 kJ/mol; (21)Boiling Point: 315.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000447 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:Fc1cc2c(cc1F)SCCC2=O
(2)InChI:InChI=1/C9H6F2OS/c10-6-3-5-8(12)1-2-13-9(5)4-7(6)11/h3-4H,1-2H2
(3)InChIKey:ZKHRMJIMQAGHPD-UHFFFAOYAS
(4)Std. InChI:InChI=1S/C9H6F2OS/c10-6-3-5-8(12)1-2-13-9(5)4-7(6)11/h3-4H,1-2H2
(5)Std. InChIKey:ZKHRMJIMQAGHPD-UHFFFAOYSA-N
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