2-(1,1-Dimethylethyl)-3-phenyloxaziridine

HCID 98371

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 7731-34-2
Standard SMILES: CC(C)(C)N1OC1c1ccccc1
InChIKey: YFBUTSZDUOMTAP-UHFFFAOYSA-N
Molecular formula: C11H15NO
Average molar mass: 177.24 g/mol
Monoisotopic mass: 177.1153641

Overview

structure in first source

Names & identifiers

Preferred name: 2-(1,1-Dimethylethyl)-3-phenyloxaziridine
IUPAC: 2-tert-butyl-3-phenyloxaziridine
English name: 2-t-Butyl-3-phenyloxazirane
Molecular formula: C11H15NO
Molecular weight: 177.2429

Names & synonyms

2-tert-Butyl-3-phenyloxaziridine7731-34-2alpha-Phenyl-N-tert-butyloxaziridineDTXSID409985532-(1,1-Dimethylethyl)-3-phenyloxaziridineRefChem:857081DTXCID101425539Oxaziridine, 2-(1,1-dimethylethyl)-3-phenyl-2-t-Butyl-3-PhenyloxaziridineTBPO cpdNSC114281NSC 114281

Show more names

2-t-Butyl-3-phenyloxazirane

SCHEMBL40204812-t-butyl-3-phenyl oxaziridineYFBUTSZDUOMTAP-UHFFFAOYSA-NSC-114281Oxaziridine,1-dimethylethyl)-3-phenyl-2-tert-Butyl-3-phenyloxaziridine, 96%DB-009485InChI=1/C11H15NO/c1-11(2,3)12-10(13-12)9-7-5-4-6-8-9/h4-8,10H,1-3H3

Database identifiers

CAS: 7731-34-2
PubChem CID: 98371
DTXSID: DTXSID40998553
Nikkaji: J421.871J

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 15.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 179

Physicochemical properties

Boiling point: 68 · 68-72 °C(Press: 1 Torr)
Density: 1.069 · 1.069±0.06 g/cm3(Predicted)
pka: 1.55 · 1.55±0.40(Predicted)
EPA Substance Registry System: 2 · Oxaziridine, 2-(1,1-dimethylethyl)-3-phenyl- (7731-34-2)
TSCA: TSCA listed