4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole

• ChemBase ID: 157438
• Molecular Formular: C21H23F2NO2
• Molecular Mass: 359.4096264
• Monoisotopic Mass: 359.16968542
• SMILES: CCOc1cc(ccc1C1COC(=N1)c1c(cccc1F)F)C(C)(C)C
• Canonical SMILES: CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C
• InChI: InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3
• InChIKey: IXSZQYVWNJNRAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-tert-butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
• IUPAC Traditional name: etoxazole
• Synonyms: (RS)-5-tert-Butyl-2-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenetole; 4-(4-tert-Butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydrooxazole; Etoxazole; (RS)-5-叔丁基-2-[2-(2,6-二氟苯基)-4,5-二氢-1,3-氧氮杂茂-4-基]苯乙醚; 4-(4-叔丁基-2-乙氧基苯基)-2-(2,6-二氟苯基)-4,5-二氢噁唑; 依杀螨/乙螨唑

Database IDs

• CAS Number: 153233-91-1
• MDL Number: MFCD07363987
• Beilstein Number: 8930214
• PubChem SID: 162251575
• PubChem CID: 153974

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.6222982
• LogD (pH = 7.4): 5.622306
• Log P: 5.622306
• Molar Refractivity: 97.9303 cm^3
• Polarizability: 37.090946 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 457 °C; 854.6 °F

Safety Information

• RTECS: RP6795100
• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C21H23F2NO2

DETAILS

Sigma Aldrich - 32506

Legal Information
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