5-(tributylstannyl)pyrimidine

• ChemBase ID: 64139
• Molecular Formular: C16H30N2Sn
• Molecular Mass: 369.1238
• Monoisotopic Mass: 370.14309297
• SMILES: [Sn](c1cncnc1)(CCCC)(CCCC)CCCC
• Canonical SMILES: CCCC[Sn](c1cncnc1)(CCCC)CCCC
• InChI: InChI=1S/C4H3N2.3C4H9.Sn/c1-2-5-4-6-3-1;3*1-3-4-2;/h2-4H;3*1,3-4H2,2H3
• InChIKey: QRDQHTJNKPXXRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tributylstannyl)pyrimidine
• IUPAC Traditional name: 5-(tributylstannyl)pyrimidine
• Synonyms: 5-(Tributylstannyl)pyrimidine; 5-(Tributylstannyl)pyrimidine; 5-(三正丁基锡)嘧啶

Database IDs

• CAS Number: 144173-85-3
• MDL Number: MFCD01319056
• PubChem SID: 162029878
• PubChem CID: 2763249

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9975946
• LogD (pH = 7.4): 2.9976988
• Log P: 2.9977
• Molar Refractivity: 80.5543 cm^3
• Polarizability: 35.97738 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 134-138 °C/2 mmHg
• Flash Point: >110 °C; >230 °F
• Density: 1.117 g/mL at 25 °C
• Refractive Index: n20/D 1.515

Safety Information

• Storage Warning: IRRITANT; Toxic
• 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
• RID/ADR: UN 2788 6.1/PG 3

Product Information

• Purity: 95%; 96%
• Empirical Formula (Hill Notation): C16H30N2Sn

DETAILS

Sigma Aldrich - 719730

Packaging
1, 5 g in glass bottle
500 mg in glass bottle