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

• ChemBase ID: 141900
• Molecular Formular: C13H23NO2Si
• Molecular Mass: 253.41272
• Monoisotopic Mass: 253.14980551
• SMILES: CC(C)[Si](c1ncc(o1)C=O)(C(C)C)C(C)C
• Canonical SMILES: O=Cc1cnc(o1)[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C13H23NO2Si/c1-9(2)17(10(3)4,11(5)6)13-14-7-12(8-15)16-13/h7-11H,1-6H3
• InChIKey: FBQMBIDSILZYSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[tris(propan-2-yl)silyl]-1,3-oxazole-5-carbaldehyde
• IUPAC Traditional name: 2-(triisopropylsilyl)-1,3-oxazole-5-carbaldehyde
• Synonyms: 2-(Triisopropylsilyl)oxazole-5-carboxaldehyde; 2-(三异丙基硅基)噁唑-5-甲醛

Database IDs

• CAS Number: 869542-45-0
• MDL Number: MFCD06200728
• PubChem SID: 162236133; 24883108
• PubChem CID: 11715805

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4854996
• LogD (pH = 7.4): 3.4855
• Log P: 3.4855
• Molar Refractivity: 66.5632 cm^3
• Polarizability: 27.72014 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 0.988 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5030(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C13H23NO2Si

DETAILS

Sigma Aldrich - 641103

Packaging
1 g in glass bottle