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| CAS No.: | 13920-98-4 |
|---|---|
| Name: | 2-BENZOXAZOLONE-5-METHYLSULFONE |
| Molecular Structure: | |
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| Formula: | C8H7NO4S |
| Molecular Weight: | 213.214 |
| Synonyms: | 2-Benzoxazolinone,5-(methylsulfonyl)- (8CI); |
| EINECS: | 237-688-9 |
| Density: | 1.482 g/cm3 |
| Melting Point: | 223-224 °C(Solv: water (7732-18-5)) |
| PSA: | 88.52000 |
| LogP: | 1.60540 |
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Specification
This chemical is called 2(3H)-Benzoxazolone, 5-(methylsulfonyl)-, and it can also be named as 5-Mesylbenzoxazol-2(3H)-one. With the molecular formula of C8H7NO4S, its molecular weight is 213.21. The CAS registry number of this chemical is 13920-98-4.
Other characteristics of the 2(3H)-Benzoxazolone, 5-(methylsulfonyl)- can be summarised as followings: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 19.667; (5)ACD/KOC (pH 7.4): 17.177; (6)#H bond acceptors: 5; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 80.85 Å2; (10)Index of Refraction: 1.586; (11)Molar Refractivity: 48.283 cm3; (12)Molar Volume: 143.876 cm3; (13)Polarizability: 19.141×10-24cm3; (14)Surface Tension: 50.795 dyne/cm; (15)Density: 1.482 g/cm3.
You can still convert the following datas into molecular structure:
1.SMILES: CS(=O)(=O)c1ccc2c(c1)[nH]c(=O)o2
2.InChI: InChI=1/C8H7NO4S/c1-14(11,12)5-2-3-7-6(4-5)9-8(10)13-7/h2-4H,1H3,(H,9,10)
3.InChIKey: QUKRTJQSGPLQKQ-UHFFFAOYAG