2-tert-Butyl-2-(2-(4-chlorophenyl)ethyl)oxirane

HCID 94684

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Basic information

CAS: 80443-63-6
Standard SMILES: CC(C)(C)C1(CCc2ccc(Cl)cc2)CO1
InChIKey: QLCGXXYDHCTVKP-UHFFFAOYSA-N
Molecular formula: C14H19ClO
Average molar mass: 238.75 g/mol
Monoisotopic mass: 238.11244291

Names & identifiers

Preferred name: 2-tert-Butyl-2-(2-(4-chlorophenyl)ethyl)oxirane
IUPAC: 2-tert-butyl-2-[2-(4-chlorophenyl)ethyl]oxirane
English name: 2-[2-(4-Chlorophenyl)ethyl]-2-(1,1-dimethylethyl)-oxirane
Molecular formula: C14H19ClO
Molecular weight: 238.75

Names & synonyms

80443-63-62-tert-Butyl-2-[2-(4-chlorophenyl)ethyl]oxirane2-(2-(4-Chlorophenyl)ethyl)-2-(1,1-dimethylethyl)oxiraneDTXSID5042247XUC5FVS02CDTXCID3022247Oxirane, 2-(2-(4-chlorophenyl)ethyl)-2-(1,1-dimethylethyl)-2-tert-Butyl-2-(2-(4-chlorophenyl)ethyl)oxiraneOxirane, 2-[2-(4-chlorophenyl)ethyl]-2-(1,1-dimethylethyl)-2-[2-(4-CHLOROPHENYL)ETHYL]-2-(1,1-DIMETHYLETHYL)OXIRANERefChem:483613617-070-9

Show more names

Pentazolol epoxyEPOXIDE-INTERMEDIATEOxirane(tebuconazole intermediate)2-[4-(4-chlorophenyl)butan-2-yl]oxirane2-(4-Chlorophenethyl)-2-tert-butyloxirane2-(tert-Butyl)-2-(4-chlorophenethyl)oxirane2-(4-Chlorophenethyl)-2-tert-butylepoxyethane2-[2-(4-CHLOROPHENYL)ETHYL-(1,1-DIMETHYL)]OXIRANE

2-[2-(4-Chlorophenyl)ethyl]-2-(1,1-dimethylethyl)-oxiraneTox21_301539MFCD019383452-(4-chloro-phenylethyl)-2-tert.-butyl-oxirane2-tert.-butyl-2-(4-chloro-phenyl-ethyl)-oxiraneQ27894141Tebuconazol precursor2-tert-Butyl-2-(4-chlorophenethyl)oxirane

Database identifiers

CAS: 80443-63-6
PubChem CID: 94684
DTXSID: DTXSID5042247
ChEMBL: CHEMBL3184534
UNII: XUC5FVS02C
EC Number: 617-070-9
Nikkaji: J1.584.467A

Properties

Computed structural properties

XLogP: 4.4
Topological polar surface area: 12.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 4
Heavy atoms: 16
Formal charge: 0
Complexity: 238

Experimental & physicochemical properties

Physical DescriptionLiquid

Physicochemical properties

Boiling point: 302.1 · 302.1±15.0 °C(Predicted)
Density: 1.06 · 1.06
refractive index: 1.515 · 1.5150-1.5190
storage temp.: Refrigerator
solubility: Chloroform, Methanol (Slightly)
form: Oil
color: Colourless
CAS DataBase Reference: 80443 · 80443-63-6(CAS DataBase Reference)
FDA UNII: 5 FVS02C · XUC5FVS02C
EPA Substance Registry System: 2 · Oxirane, 2-[2-(4-chlorophenyl)ethyl]-2-(1,1-dimethylethyl)- (80443-63-6)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
RTECS: 2850750 · RQ2850750
TSCA: TSCA listed
HS Code: 2910.9 · 2910.90.2000

Safety & regulation

Hazard information

Regulatory Information · 2 items

Oxirane, 2-[2-(4-chlorophenyl)ethyl]-2-(1,1-dimethylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Oxirane, 2-[2-(4-chlorophenyl)ethyl]-2-(1,1-dimethylethyl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.