2-chloro-5-(tributylstannyl)pyrimidine

• ChemBase ID: 64154
• Molecular Formular: C16H29ClN2Sn
• Molecular Mass: 403.56886
• Monoisotopic Mass: 404.10412062
• SMILES: c1(ncc([Sn](CCCC)(CCCC)CCCC)cn1)Cl
• Canonical SMILES: CCCC[Sn](c1cnc(nc1)Cl)(CCCC)CCCC
• InChI: InChI=1S/C4H2ClN2.3C4H9.Sn/c5-4-6-2-1-3-7-4;3*1-3-4-2;/h2-3H;3*1,3-4H2,2H3
• InChIKey: JEHJKYNDOIGAEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(tributylstannyl)pyrimidine
• IUPAC Traditional name: 2-chloro-5-(tributylstannyl)pyrimidine
• Synonyms: 2-Chloro-5-(tributylstannyl)pyrimidine; 2-Chloro-5-(tributylstannyl)pyrimidine; 2-氯-5-(三丁基锡基)嘧啶

Database IDs

• CAS Number: 155191-68-7
• MDL Number: MFCD07787378
• PubChem SID: 162029893
• PubChem CID: 2763270

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8680997
• LogD (pH = 7.4): 3.8681
• Log P: 3.8681
• Molar Refractivity: 86.0529 cm^3
• Polarizability: 38.028618 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.222 g/mL at 25 °C
• Refractive Index: n20/D 1.522

Safety Information

• Storage Warning: IRRITANT; 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: 35-36/37/39-45-60-61
• 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: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2788 6.1/PG 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C16H29ClN2Sn

DETAILS

Sigma Aldrich - 706868

Packaging
1 g in glass bottle
500 mg in glass bottle