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| CAS No.: | 190970-58-2 |
|---|---|
| Name: | (R)-4-BENZYL-1,3-OXAZOLIDINE-2-THIONE |
| Molecular Structure: | |
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|
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| Formula: | C10H11NOS |
| Molecular Weight: | 193.27 |
| Synonyms: | (R)-4-Benzyloxazolidine-2-thione; |
| Density: | 1.23 g/cm3 |
| Melting Point: | 63-67 °C |
| Boiling Point: | 281.2 °C at 760 mmHg |
| Flash Point: | 123.8 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| PSA: | 53.35000 |
| LogP: | 1.83120 |
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Specification
The 2-Oxazolidinethione,4-(phenylmethyl)-, (4R)-, with the CAS registry number of 190970-58-2, is also known as (R)-4-Benzyloxazolidine-2-thione. Its molecular formula is C10H11NOS and molecular weight is 193.27. What's more, its systematic name is (4R)-4-Benzyl-1,3-oxazolidine-2-thione.
Physical properties about the 2-Oxazolidinethione,4-(phenylmethyl)-, (4R)- are: (1)ACD/LogP: 1.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.73; (4)ACD/LogD (pH 7.4): 1.73; (5)ACD/BCF (pH 5.5): 12.25; (6)ACD/BCF (pH 7.4): 12.25; (7)ACD/KOC (pH 5.5): 209.18; (8)ACD/KOC (pH 7.4): 209.19; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.56 Å2; (13)Index of Refraction: 1.627; (14)Molar Refractivity: 55.71 cm3; (15)Molar Volume: 157 cm3; (16)Surface Tension: 55 dyne/cm; (17)Density: 1.23 g/cm3; (18)Flash Point: 123.8 °C; (19)Enthalpy of Vaporization: 51.99 kJ/mol; (20)Boiling Point: 281.2 °C at 760 mmHg; (21)Vapour Pressure: 0.00362 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: S=C1OC[C@H](N1)Cc2ccccc2
(2) InChI: InChI=1/C10H11NOS/c13-10-11-9(7-12-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,13)/t9-/m1/s1
(3) InChIKey: WJSUXYCBZFLXIK-SECBINFHBT