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CAS No.: | 26060-06-0 |
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Name: | 2-(2-THIENYL)-4H-3,1-BENZOXAZIN-4-ONE |
Article Data: | 20 |
Molecular Structure: | |
Formula: | C12H7NO2S |
Molecular Weight: | 229.25 |
Synonyms: | 2-(2-Thienyl)-4H-3,1-benzoxazin-4-one;2-(Thiophene-2-yl)benzo[d][1,3]oxazin-4-one;2-Thiophen-2-yl-benzo[d][1,3]oxazin-4-one;2-(2-Thienyl)-1-4H-3,1-benzoxazin-4-one; |
Density: | 1.4 g/cm3 |
Melting Point: | 142-143 |
Boiling Point: | 357.8 °C at 760 mmHg |
Flash Point: | 170.2 °C |
Hazard Symbols: | Xi |
PSA: | 71.34000 |
LogP: | 2.91650 |
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The 4H-3,1-Benzoxazin-4-one,2-(2-thienyl)-, with the CAS registry number 26060-06-0, is also known as 2-(2-Thienyl)-4h-3,1-benzoxazin-4-one. This chemical's molecular formula is C12H7NO2S and molecular weight is 229.25. What's more, its systematic name is 2-(Thiophen-2-yl)-4H-3,1-benzoxazin-4-one.
Physical properties about 4H-3,1-Benzoxazin-4-one,2-(2-thienyl) are: (1)ACD/LogP: 2.48; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.47; (4)ACD/LogD (pH 7.4): 2.47; (5)ACD/BCF (pH 5.5): 44.74; (6)ACD/BCF (pH 7.4): 44.75; (7)ACD/KOC (pH 5.5): 528.66; (8)ACD/KOC (pH 7.4): 528.74; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 66.9 Å2; (13)Index of Refraction: 1.703; (14)Molar Refractivity: 63.3 cm3; (15)Molar Volume: 163.2 cm3; (16)Polarizability: 25.09×10-24cm3; (17)Surface Tension: 56.4 dyne/cm; (18)Density: 1.4 g/cm3; (19)Flash Point: 170.2 °C; (20)Enthalpy of Vaporization: 60.32 kJ/mol; (21)Boiling Point: 357.8 °C at 760 mmHg; (22)Vapour Pressure: 2.66E-05 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C1O\C(=N/c2c1cccc2)c3sccc3
(2) InChI: InChI=1/C12H7NO2S/c14-12-8-4-1-2-5-9(8)13-11(15-12)10-6-3-7-16-10/h1-7H
(3) InChIKey: VGHJEBXWEGFRGH-UHFFFAOYAX