(S)-(+)-3-Acetyl-4-benzyl-2-oxazolidinone
Basic information
- CAS
132836-66-9- Standard SMILES
CC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1- InChIKey
YMVGXIZVSPMNPD-NSHDSACASA-N- Molecular formula
- C12H13NO3
- Average molar mass
- 219.24 g/mol
- Monoisotopic mass
- 219.08954328
Names & identifiers
- Preferred name
- (S)-(+)-3-Acetyl-4-benzyl-2-oxazolidinone
- IUPAC
- (4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
- English name
- (N-Acetyl)-(4R)-benzyl-2-oxazolidinone
- Molecular formula
- C12H13NO3
- Molecular weight
- 219.24
Names & synonyms
(S)-(+)-3-Acetyl-4-benzyl-2-oxazolidinoneRefChem:407620627-290-7132836-66-9(S)-3-Acetyl-4-benzyloxazolidin-2-one(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one2-Oxazolidinone, 3-acetyl-4-(phenylmethyl)-, (4S)-(S)-(+)-4-Benzyl-3-acetyl-2-oxazolidinoneMFCD00191701(4S)-3-acetyl-4-benzyl-oxazolidin-2-one(4S)-3-Acetyl-4-(benzyl)-2-oxazolidinone(4S)-3-acetyl-2-oxo-4-benzyl-1,3-oxazolidine
Show more names
TIMTEC-BB SBB010012N-ACETYL-(4S)-BENZYL 2-OXAZOLIDINONE(S)-3-ACETYL-4-BENZYL-2-OXAZOLIDINONE4-acetyl-3-(phenylmethyl)-2-oxazolidinone(R)-(-)-3-ACETYL-4-BENZYL-2-OXAZOLIDINONE
(N-ACETYL)-(4R)-BENZYL-2-OXAZOLIDINONEMFCD00278768SCHEMBL46356SBB010012AKOS015888146ST060252SY349652S)-(+)-3-Acetyl-4-benzyl-2-oxazolidinone
Database identifiers
- CAS
132836-66-9- PubChem CID
- 735929
- EC Number
- 627-290-7
- Nikkaji
- J788.147I
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 46.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 284
Physicochemical properties
- Melting point
- 104 · 104-106 °C(lit.)
- Boiling point
- 360.05 °C · 360.05°C (rough estimate)
- alpha
- 110 ° · +110°(20℃, c=1, CH3OH)
- Density
- 1.1825 · 1.1825 (rough estimate)
- refractive index
- 1.527 · 1.5270 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- form
- solid
- pka
- -2.27 · -2.27±0.40(Predicted)
- optical activity
- 20 · [α]20/D +110°, c = 1 in methanol
- InChI
- 1S/C12H13NO3/c1-9(14)13-11(8-16-12(13)15)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3/t11-/m0/s1
- InChIKey
- YMVGXIZVSPMNPD-NSHDSACASA-N
- SMILES
- CC(=O)N1[C@H](COC1=O)Cc2ccccc2
- CAS DataBase Reference
- 132836 · 132836-66-9(CAS DataBase Reference)
- UNSPSC Code
- 12352005 · 12352005
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-37/39
- WGK Germany
- 3 · 3
- HS Code
- 29349990 · 29349990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29349990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesVersatile chiral auxiliary for asymmetric synthesis.
Upstream & downstream products
Downstream products
Related reactions
1 records
Compound notes
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