(S)-4-tert-butyloxazolidin-2-one
Completing data — refresh the page later to see the latest
Basic information
- CAS
54705-42-9- Standard SMILES
CC(C)(C)[C@H]1COC(=O)N1- InChIKey
WKUHGFGTMLOSKM-RXMQYKEDSA-N- Molecular formula
- C7H13NO2
- Average molar mass
- 143.18 g/mol
- Monoisotopic mass
- 143.09462866
Names & identifiers
- Preferred name
- (S)-4-tert-butyloxazolidin-2-one
- IUPAC
- (4S)-4-tert-butyl-1,3-oxazolidin-2-one
- English name
- (S)-(-)-4-TERT-BUTYL-2-OXAZOLIDINONE
- Molecular formula
- C7H13NO2
- Molecular weight
- 143.18
Names & synonyms
RefChem:408055(S)-4-tert-butyloxazolidin-2-one828-370-654705-42-9(S)-(-)-4-tert-Butyl-2-oxazolidinone(S)-4-tert-Butyl-2-oxazolidinone(4S)-4-tert-butyl-1,3-oxazolidin-2-oneMFCD00221503(S)-4-(tert-butyl)oxazolidin-2-one2-Oxazolidinone, 4-(1,1-dimethylethyl)-, (4S)-SCHEMBL2846867AKOS026751506
Show more names
(S)-(-)-4-T-BUTYL-2-OXAZOLIDINONE(S)-(+)-4-TERT-BUTYL-2-OXAZOLIDINONE(S)-(-)-4-TERT-BUTYL-2-OXAZALIDINONE(S)-4-(1,1-DIMETHYL)-2-OXAZOLIDINONE(S)-4-tert-Butyl-2-oxazolidinone 99%
AT13625(4S)-4-tert-butyl-2-oxazolidinone(4S)-4-tert-butyloxazolidin-2-oneA8303322-Oxazolidinone,4-(1,1-dimethylethyl)-, (4S)-(s)-4-t-butyl-2-oxazolidinoneDTXSID90426210WKUHGFGTMLOSKM-RXMQYKEDSA-N
Database identifiers
- CAS
54705-42-9- PubChem CID
- 6950844
- DTXSID
DTXSID90426210- EC Number
- 828-370-6
- Nikkaji
- J1.010.951E
Properties
Computed structural propertiesFilling in
- XLogP
- 1.5
- Topological polar surface area
- 38.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 148
Physicochemical properties
- Melting point
- 118 · 118-120 °C(lit.)
- Boiling point
- 289.1 · 289.1±7.0 °C(Predicted)
- Density
- 1.033 · 1.033±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 12.84 · 12.84±0.40(Predicted)
- form
- solid
- Appearance
- White to off-white Solid
- optical activity
- 21 · [α]21/D 16°, c = 6 in ethanol
- BRN
- 1099836 · 1099836
- InChI
- InChI=1S/C7H13NO2/c1-7(2,3)5-4-10-6(9)8-5/h5H,4H2,1-3H3,(H,8,9)/t5-/m1/s1
- InChIKey
- WKUHGFGTMLOSKM-RXMQYKEDSA-N
- SMILES
- O1C[C@H](C(C)(C)C)NC1=O
- CAS DataBase Reference
- 54705 · 54705-42-9(CAS DataBase Reference)
- UNSPSC Code
- 12352005 · 12352005
- NACRES
- 22 · NA.22
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- F
- 8-10-21
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesVersatile chiral auxiliary for asymmetric synthesis. For a recent review, see Aldrichimica Acta .
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…