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| CAS No.: | 5031-74-3 |
|---|---|
| Name: | 6-[(2-Hydroxyethyl)sulfonyl]benzoxazol-2-(3H)one |
| Molecular Structure: | |
|
|
|
| Formula: | C9H9NO5S |
| Molecular Weight: | 243.24 |
| Synonyms: | 2-Benzoxazolinone,6-[(2-hydroxyethyl)sulfonyl]- (8CI);6-b-Hydroxyethylsulfonyl-2-benzoxazolone; |
| EINECS: | 225-722-5 |
| Density: | 1.54 g/cm3 |
| Melting Point: | 207-210 °C(lit.) |
| Appearance: | beige to grey powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36-37/39 |
| PSA: | 108.75000 |
| LogP: | 0.96790 |
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Specification
The 6-[(2-Hydroxyethyl)sulfonyl]benzoxazol-2-(3H)one, with the CAS registry number 5031-74-3 and EINECS registry number 225-722-5, has the systematic name of 6-[(2-hydroxyethyl)sulfonyl]-1,3-benzoxazol-2(3H)-one. It is a kind of beige to grey powder, and should be stored at dry and cool environment. And the molecular formula of the chemical is C9H9NO5S.
The characteristics of 6-[(2-Hydroxyethyl)sulfonyl]benzoxazol-2-(3H)one are as followings: (1)ACD/LogP: -0.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.47; (4)ACD/LogD (pH 7.4): -0.54; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 13.28; (8)ACD/KOC (pH 7.4): 11.2; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 81.29 Å2; (13)Index of Refraction: 1.605; (14)Molar Refractivity: 54.45 cm3; (15)Molar Volume: 157.8 cm3; (16)Polarizability: 21.58×10-24cm3; (17)Surface Tension: 60.9 dyne/cm; (18)Density: 1.54 g/cm3.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(=O)(c2ccc1c(OC(=O)N1)c2)CCO
(2)InChI: InChI=1/C9H9NO5S/c11-3-4-16(13,14)6-1-2-7-8(5-6)15-9(12)10-7/h1-2,5,11H,3-4H2,(H,10,12)
(3)InChIKey: NLKFSULXKPSHMS-UHFFFAOYAI