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CAS No.: | 147031-85-4 |
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Name: | 2,3-DIHYDRO-1,4-BENZODIOXINE-2-CARBOTHIOAMIDE |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C9H9NO2S |
Molecular Weight: | 195.242 |
Synonyms: | 2,3-Dihydrobenzo[1,4]dioxine-2-carbothioamide; |
Density: | 1.349 g/cm3 |
Melting Point: | 180 °C |
Boiling Point: | 338.7 °C at 760 mmHg |
Flash Point: | 158.7 °C |
PSA: | 76.57000 |
LogP: | 1.81280 |
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The 1,4-Benzodioxin-2-carbothioamide,2,3-dihydro-, with the CAS registry number 147031-85-4, is also known as 2,3-Dihydro-1,4-benzodioxine-2-carbothioamide, 97%. It belongs to the product category of Thioamide. This chemical's molecular formula is C9H9NO2S and molecular weight is 195.2383. Its systematic name is called 2,3-dihydro-1,4-benzodioxine-2-carbothioamide.
Physical properties of 1,4-Benzodioxin-2-carbothioamide,2,3-dihydro-: (1)ACD/LogP: 1.03; (2)ACD/LogD (pH 5.5): 1.03; (3)ACD/LogD (pH 7.4): 1.03; (4)ACD/BCF (pH 5.5): 3.58; (5)ACD/BCF (pH 7.4): 3.58; (6)ACD/KOC (pH 5.5): 86.63; (7)ACD/KOC (pH 7.4): 86.64; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 1; (11)Index of Refraction: 1.644; (12)Molar Refractivity: 52.39 cm3; (13)Molar Volume: 144.6 cm3; (14)Surface Tension: 63 dyne/cm; (15)Density: 1.349 g/cm3; (16)Flash Point: 158.7 °C; (17)Enthalpy of Vaporization: 58.21 kJ/mol; (18)Boiling Point: 338.7 °C at 760 mmHg; (19)Vapour Pressure: 9.62E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: S=C(N)C1Oc2c(OC1)cccc2
(2)InChI: InChI=1/C9H9NO2S/c10-9(13)8-5-11-6-3-1-2-4-7(6)12-8/h1-4,8H,5H2,(H2,10,13)
(3)InChIKey: ZOHVHNZPAGHKKO-UHFFFAOYAZ