ethyl 5,5-diphenyl-4,5-dihydro-1,2-oxazole-3-carboxylate

• ChemBase ID: 157118
• Molecular Formular: C18H17NO3
• Molecular Mass: 295.33248
• Monoisotopic Mass: 295.12084341
• SMILES: CCOC(=O)C1=NOC(C1)(c1ccccc1)c1ccccc1
• Canonical SMILES: CCOC(=O)C1=NOC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H17NO3/c1-2-21-17(20)16-13-18(22-19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3
• InChIKey: MWKVXOJATACCCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5,5-diphenyl-4,5-dihydro-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate
• Synonyms: Ethyl 4,5-dihydro-5,5-diphenylisoxazol-3-carboxylate; Isoxadifen-ethyl; 4,5-二氢-5,5-二苯基异噁唑-3-羧酸乙酯; 双苯噁唑酸

Database IDs

• CAS Number: 163520-33-0
• EC Number: 443-870-0
• MDL Number: MFCD03792846
• PubChem SID: 162251255
• PubChem CID: 6451155

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4214535
• LogD (pH = 7.4): 4.421454
• Log P: 4.421454
• Molar Refractivity: 82.9377 cm^3
• Polarizability: 32.41315 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: NY2390000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-43-50
• Safety Statements: 36/37-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H410
• GHS Precautionary statements: P273-P280-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C18H17NO3

DETAILS

Sigma Aldrich - 33799

Legal Information
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