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  • (S)-(+)-4-Phenyl-2-oxazolidinone
Name:(S)-(+)-4-Phenyl-2-oxazolidinone
CAS No:99395-88-7

PRODUCT DESCRIPTION

【Name】
(S)-(+)-4-Phenyl-2-oxazolidinone
【CAS Registry number】
99395-88-7
【Synonyms】
(4S)-4-phenyloxazolidin-2-one
(S)-4-Phenyl-2-oxazolidinone
(S)-4-phenyl-2-oxazolidone
(S)-4-Phenyl-2-0xazolidinone
S-(+)-4-Phenyl-2-Oxazolidinone
(S)-4-phenyl-2-oxazolidenone
S-4-Phenyl-2-Oxazolidinone
S-4-Phenyl-2-Oxazolodinone
(S)-(+)-4-Phenyl-2-Oxazolidinone 99%
(4S)-4-Phenyl-1,3-oxazolidin-2-one
S-(+)-4-Phenyl-2-oxazolidine
(s)-4-phenyl-2-Oxazolidione
(S)-4- Phenyl-2-oxazolidinone
【Molecular Formula】
C9H9NO2 (Products with the same molecular formula)
【Molecular Weight】
163.17
【MOL File】
99395-88-7.mol

Chemical and Physical Properties

【Appearance】
white crystalline powder
【Density】
1.195 g/cm3
【Melting Point】
130-133℃
【Boiling Point】
407 °C at 760 mmHg
【Refractive Index】
72 ° (C=1, AcOEt)
【Flash Point】
200 °C
【Alpha】
49.5 o (C=2, CHCL3)
【Storage temp】
Store at 0-5°C
【Computed Properties】
Molecular Weight:163.17326 [g/mol]
Molecular Formula:C9H9NO2
XLogP3-AA:1.2
H-Bond Donor:1
H-Bond Acceptor:2
Rotatable Bond Count:1
Tautomer Count:2
Exact Mass:163.063329
MonoIsotopic Mass:163.063329
Topological Polar Surface Area:38.3
Heavy Atom Count:12
Formal Charge:0
Complexity:175
Isotope Atom Count:0
Defined Atom Stereocenter Count:1
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Donor Count:1
Feature 3D Ring Count:2
Effective Rotor Count:1.8
Conformer Sampling RMSD:0.4
CID Conformer Count:3

Safety and Handling

【Hazard Codes】
Xi,F+
【Risk Statements】
R12
【Safety Statements 】
S24/25
【Specification】

The (4S)-4-Phenyl-2-oxazolidinone, with the cas registry number 99395-88-7, has the systematic name of (4S)-4-phenyl-1,3-oxazolidin-2-one. This is a kind of white to light yellow crystal powder, and is hygroscopic, and you should keep it under nitrogen at 0-5°C. This chemical is uausally used as the pharmaceutic intermediate, mainly in asymmetric(al) chiral synthesis. Besides, its product categories are various, including oxazolidinone; chiral compounds; chiral; chiral reagent; asymmetric synthesis; chiral building blocks; glycidyl compounds, etc. (chiral); synthetic organic chemistry; chiral chemicals; peptide; asymmetric synthesis; chiral auxiliaries; oxazolidinone derivatives.

The characteristics of this chemical are as follows: (1)ACD/LogP: 1.39; (2)ACD/LogD (pH 5.5): 1.39; (3)ACD/LogD (pH 7.4): 1.39; (4)ACD/BCF (pH 5.5): 6.71; (5)ACD/BCF (pH 7.4): 6.71; (6)ACD/KOC (pH 5.5): 136.02; (7)ACD/KOC (pH 7.4): 136.01; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 29.54; (12)Index of Refraction: 1.548; (13)Molar Refractivity: 43.36 cm3; (14)Molar Volume: 136.4 cm3; (15)Polarizability: 17.19 ×10-24 cm3; (16)Surface Tension: 41.3 dyne/cm; (17)Density: 1.195 g/cm3; (18)Flash Point: 200 °C; (19)Enthalpy of Vaporization: 65.88 kJ/mol; (20)Boiling Point: 407 °C at 760 mmHg; (21)Vapour Pressure: 7.79E-07 mmHg at 25°C; (22)Exact Mass: 163.063329; (23)MonoIsotopic Mass: 163.063329; (24)Topological Polar Surface Area: 38.3; (25)Heavy Atom Count: 12; (26)Complexity: 175.

While dealing with this chemical, you should be very cautious. For being a kind of irritant chemical, it is irritating to eyes, and may cause inflammation to the skin or other mucous membranes. Then it is extremely flammable, for it may have an extremely low flash point and boiling point, and gases that catch fire in contact with air. Therefore, you should take the following instructions. Firstly, avoid contact with skin and eyes, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. Then be careful while keeping it. Keep container tightly closed and in a well-ventilated place and then keep away from sources of ignition - No smoking. Lastly. take precautionary measures against static discharges.

Additionally, the following datas could be converted into the molecular structure:
(1)SMILES:O=C2OC[C@H](c1ccccc1)N2
(2)InChI:InChI=1/C9H9NO2/c11-9-10-8(6-12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,10,11)/t8-/m1/s1 
(3)InChIKey:QDMNNMIOWVJVLY-MRVPVSSYB

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