5-benzoyl-2-[tris(propan-2-yl)silyl]-1,3-oxazole

• ChemBase ID: 135790
• Molecular Formular: C19H27NO2Si
• Molecular Mass: 329.50868
• Monoisotopic Mass: 329.18110564
• SMILES: CC(C)[Si](c1ncc(o1)C(=O)c1ccccc1)(C(C)C)C(C)C
• Canonical SMILES: O=C(c1cnc(o1)[Si](C(C)C)(C(C)C)C(C)C)c1ccccc1
• InChI: InChI=1S/C19H27NO2Si/c1-13(2)23(14(3)4,15(5)6)19-20-12-17(22-19)18(21)16-10-8-7-9-11-16/h7-15H,1-6H3
• InChIKey: IJPGLDZXSJKFQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzoyl-2-[tris(propan-2-yl)silyl]-1,3-oxazole
• IUPAC Traditional name: 5-benzoyl-2-(triisopropylsilyl)-1,3-oxazole
• Synonyms: 5-Benzoyl-2-(triisopropylsilyl)oxazole; 5-苯甲酰基-2-(三异丙基硅基)噁唑

Database IDs

• CAS Number: 648929-24-2
• MDL Number: MFCD05865216
• PubChem SID: 162230062; 24882957
• PubChem CID: 16217751

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0313997
• LogD (pH = 7.4): 5.0314
• Log P: 5.0314
• Molar Refractivity: 90.5547 cm^3
• Polarizability: 37.470226 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 51-55 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C19H27NO2Si