(S)-2-(4-Nitrophenyl)oxirane
Basic information
- CAS
78038-42-3- Standard SMILES
O=[N+]([O-])c1ccc([C@H]2CO2)cc1- InChIKey
YKIUTLHCSNCTDZ-MRVPVSSYSA-N- Molecular formula
- C8H7NO3
- Average molar mass
- 165.15 g/mol
- Monoisotopic mass
- 165.04259309
Names & identifiers
- Preferred name
- (S)-2-(4-Nitrophenyl)oxirane
- IUPAC
- (2S)-2-(4-nitrophenyl)oxirane
- English name
- (S)-2-(4-Nitrophenyl)oxirane
- Molecular formula
- C8H7NO3
- Molecular weight
- 165.15
Names & synonyms
(S)-2-(4-Nitrophenyl)oxiraneRefChem:407873625-073-1(2S)-2-(4-NITROPHENYL)OXIRANE78038-42-3(S)-4-Nitrostyrene oxide(S)-PARA-NITROSTYRENE OXIDE(S)-(4-Nitrophenyl)oxiraneOxirane, (4-nitrophenyl)-, (2S)-(R)-(4-Nitrophenyl)oxirane(S)-p-Nitrostyrene oxide(S)-para-nitro styrene oxide
Show more names
(2S)-2β-(4-Nitrophenyl)oxiraneOxirane, 2-(4-nitrophenyl)-, (2S)-
SCHEMBL1583098YQF4741YKIUTLHCSNCTDZ-MRVPVSSYSA-NAKOS017390829DB04782DB-075402G81705EN300-1857252
Database identifiers
- CAS
78038-42-3- PubChem CID
- 1237169
- EC Number
- 625-073-1
- Nikkaji
- J415.676E
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 58.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 181
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
- Hazard Codes
- Xn
- Risk Statements
- 22 · 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]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
Uses(S)-(4-Nitrophenyl)oxirane is used as a reagent in the enantioconvergent synthesis of the β-blocker (R)-Nifenalol which is based on a combined chemoenzymic approach.
Related reactions
3 records
Compound notes
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