Basic information
- CAS
302911-95-1- Standard SMILES
C[C@]12C=CC(=O)N1[C@H](c1ccccc1)CO2- InChIKey
UFQSRYWJCHFOQX-AAEUAGOBSA-N- Molecular formula
- C13H13NO2
- Average molar mass
- 215.25 g/mol
- Monoisotopic mass
- 215.09462866
Names & identifiers
- Preferred name
- (3R-cis)-(-)-2,3-Dihydro-7a-methyl-3-phenylpyrrolo[2,1-b]oxazol-5(7aH)-one
- IUPAC
- (3R,7aS)-7a-methyl-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one
- English name
- (3R-cis)-(-)-2 3-Dihydro-7a-Me-3-Ph-Pyr&
- Molecular formula
- C13H13NO2
- Molecular weight
- 215.25
Names & synonyms
302911-95-1(3R-cis)-(-)-2,3-Dihydro-7a-methyl-3-phenylpyrrolo[2,1-b]oxazol-5(7aH)-one211240-56-1(3R,7aS)-7a-methyl-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one(3R,7AS)-7a-methyl-3-phenyl-2,3-dihydropyrrolo[2,1-b]oxazol-5(7ah)-oneRel-(3R,7aS)-7a-methyl-3-phenyl-2,3-dihydropyrrolo[2,1-b]oxazol-5(7ah)-one172487-70-6(3R,7aS)-7a-methyl-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5(7aH)-oneDTXSID60369923DB-068262InChI=1/C13H13NO2/c1-13-8-7-12(15)14(13)11(9-16-13)10-5-3-2-4-6-10/h2-8,11H,9H2,1H3/t11-,13-/m0/s(3R-cis)-(-)-2 3-Dihydro-7a-Me-3-Ph-Pyr&
Show more names
Pyrrolo[2,1-b]oxazol-5(7aH)-one, 2,3-dihydro-7a-methyl-3-phenyl-(3R-CIS)-(-)-2,3-DIHYDRO-7A-ME-3-PH-PYRR -OLO(21-B)OXAZOL-5(7AH)-ONE,98%(99+EE)
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 333
Physicochemical properties
- Melting point
- 90 · 90-92 °C(lit.)
- Boiling point
- 410 · 410.0±45.0 °C(Predicted)
- Density
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- pka
- -1.9 · -1.90±0.60(Predicted)
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22
- Safety Statements
- 36 · 36
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- risk_code
- 20/21/22
- hazard_code
- Xn
- safety_code
- 36
Chemistry & industry
Suppliers4 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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