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| CAS No.: | 101711-78-8 |
|---|---|
| Name: | (4S)-(+)-4-Benzyl-3-propionyl-2-oxazolidinone |
| Article Data: | 73 |
| Molecular Structure: | |
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|
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| Formula: | C13H15NO3 |
| Molecular Weight: | 233.267 |
| Synonyms: | 2-Oxazolidinone,3-(1-oxopropyl)-4-(phenylmethyl)-, (S)-;(+)-4-Benzyl-3-propionyl-2-oxazolidinone;(4S)-3-(1-Oxopropyl)-4-(phenylmethyl)-2-oxazolidinone;(4S)-4-Benzyl-3-propanoyloxazolidin-2-one;(4S)-4-Benzyl-3-propionyl-1,3-oxazolidin-2-one;(4S)-4-Benzyl-3-propionyloxazolidin-2-one;(S)-(+)-4-Benzyl-3-propionyl-2-oxazolidinone;(S)-3-(1-Oxopropyl)-4-(phenylmethyl)1,3-oxazolidin-2-one;(S)-3-Propionyl-4-benzyl-1,3-oxazolidin-2-one;(S)-4-Benzyl-3-propanoyloxazolidin-2-one;(S)-4-Benzyl-3-propionyloxazolidin-2-one;(S)-N-Propionyl-4-benzyl-1,3-oxazolidin-2-one;3-[1-Oxopropyl]-4(S)-(phenylmethyl)-2-oxazolidinone; |
| Density: | 1.206 g/cm3 |
| Melting Point: | 42-46 °C |
| Boiling Point: | 396.6 °C at 760 mmHg |
| Flash Point: | 193.7 °C |
| Hazard Symbols: |
 Xn,  Xi
|
| Risk Codes: | 36/37/38-20/21/22 |
| Safety: | 37/39-26-36 |
| PSA: | 46.61000 |
| LogP: | 1.92440 |
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Chemistry
Molecular Structure of (S)-(+)-4-benzyl-3-propionyl-2-oxazolidinone (101711-78-8):
IUPAC Name: (4S)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one
Molecular Formula: C13H15NO3
Molecular Weight: 233.263100 g/mol
XLogP3-AA: 2.2
H-Bond Donor: 0
H-Bond Acceptor: 3
Canonical SMILES: CCC(=O)N1C(COC1=O)CC2=CC=CC=C2
Isomeric SMILES: CCC(=O)N1[C@H](COC1=O)CC2=CC=CC=C2
InChI: InChI=1S/C13H15NO3/c1-2-12(15)14-11(9-17-13(14)16)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3/t11-/m0/s1
InChIKey: WHOBYFHKONUTMW-NSHDSACASA-N
Freely Rotating Bonds: 3
Index of Refraction: 1.555
Molar Refractivity: 62.14 cm3
Molar Volume: 193.3 cm3
Surface Tension: 48.2 dyne/cm
Density: 1.206 g/cm3
Flash Point: 193.7 °C
Boiling Point: 396.6 °C at 760 mmHg
Melting Point: 42-44 °C
Enthalpy of Vaporization: 64.7 kJ/mol
Vapour Pressure: 1.68E-06 mmHg at 25 °C
Water Solubility: 290 mg/L at 25 °C
Refractive Index: 103 ° (C=1, EtOH)
Alpha: 97 ° (c=1, EtOH)
Safety Profile
Safety Information of (S)-(+)-4-benzyl-3-propionyl-2-oxazolidinone (101711-78-8):
Hazard Codes: Xi,Xn .gif){kind=small}
Risk Statements: 36/37/38-20/21/22
36/37/38: Irritating to eyes, respiratory system and skin
20/21/22: Harmful by inhalation, in contact with skin and if swallowed
Safety Statements: 37/39-26-36
37/39: Wear suitable gloves and eye/face protection
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36: Wear suitable protective clothing
Specification
(S)-(+)-4-benzyl-3-propionyl-2-oxazolidinone (101711-78-8) is solid, mainly used for asymmetric synthesis. (S)-(+)-4-benzyl-3-propionyl-2-oxazolidinone (101711-78-8) is also known as N-propionyl-(4S)-benzyl-2-oxazolidinone ; N-3-propionyl-(4S)-benzyl-2-oxazolidinone ; (S)-(+)-4-benzyl-3-propionyl-2-oxazolidinone ; (S)-4-benzyl-3-propionyl-2-oxazolidinone ; (4S)-(+)-4-benzyl-3-propionyl-2-oxazolidinone ; (S)-(+)-4-benzyl-3-propiomyl-2-oxazolidinone ; (S)-(+)-4-benzyl-3-propionyl-2-oxazolidi n-one, 99% (99% ee/hplc) ; (4S)-(+)-benzyl-3-propionyl-2-oxazolidinone . As in any fire, wear a self-contained breathing apparatus in pressure-demand and full protective gear.