(S)-2-(4-Nitrophenyl)oxirane

HCID 1237169CAS 78038-42-3

Substructure search Find similar structures

Basic information

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 OXIDEOxirane, (4-nitrophenyl)-, (2S)-(S)-(4-Nitrophenyl)oxirane(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)-

SCHEMBL1583098YKIUTLHCSNCTDZ-MRVPVSSYSA-NAKOS017390829DB04782DB-075402G81705EN300-1857252Q27095519

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 Å²
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

GHS classification

GHS Classification · 5 items

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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

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.