2-(tributylstannyl)-1,3-oxazole

• ChemBase ID: 65056
• Molecular Formular: C15H29NOSn
• Molecular Mass: 358.09786
• Monoisotopic Mass: 359.12710855
• SMILES: o1ccnc1[Sn](CCCC)(CCCC)CCCC
• Canonical SMILES: CCCC[Sn](c1ncco1)(CCCC)CCCC
• InChI: InChI=1S/3C4H9.C3H2NO.Sn/c3*1-3-4-2;1-2-5-3-4-1;/h3*1,3-4H2,2H3;1-2H
• InChIKey: YOWGRWHKDCHINP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tributylstannyl)-1,3-oxazole
• IUPAC Traditional name: 2-(tributylstannyl)-1,3-oxazole
• Synonyms: 2-(Tributylstannyl)oxazole; 2-(Tri-n-butylstannyl)oxazole; 2-(三正丁基锡基)噁唑

Database IDs

• CAS Number: 145214-05-7
• MDL Number: MFCD06798076
• PubChem SID: 162030795; 24882955
• PubChem CID: 15486183

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.923638
• LogD (pH = 7.4): 3.9236991
• Log P: 3.9237
• Molar Refractivity: 74.0727 cm^3
• Polarizability: 33.79682 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 108-110 °C/0.2 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.170 g/mL at 25 °C; 1.71 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4930(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2788
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 21-25-36/38-48/23/25-50/53
• Safety Statements: 36/37/39-45-60-61
• TSCA Listed: false
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H315-H319-H372-H410
• GHS Precautionary statements: P273-P280-P301 + P310-P305 + P351 + P338-P314-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2788 6.1/PG 3

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C15H29NOSn

DETAILS

Sigma Aldrich - 638617

Application
Synthetic building block used for Stille coupling.1
Packaging
1, 5 g in glass bottle