2-chloro-5-(tributylstannyl)-1,3-thiazole

• ChemBase ID: 64267
• Molecular Formular: C15H28ClNSSn
• Molecular Mass: 408.60852
• Monoisotopic Mass: 409.06529258
• SMILES: s1c(cnc1Cl)[Sn](CCCC)(CCCC)CCCC
• Canonical SMILES: CCCC[Sn](c1cnc(s1)Cl)(CCCC)CCCC
• InChI: InChI=1S/3C4H9.C3HClNS.Sn/c3*1-3-4-2;4-3-5-1-2-6-3;/h3*1,3-4H2,2H3;1H
• InChIKey: ZXCCAZVZCUGOQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(tributylstannyl)-1,3-thiazole
• IUPAC Traditional name: 2-chloro-5-(tributylstannyl)-1,3-thiazole
• Synonyms: 2-Chloro-5-(tributylstannyl)-1,3-thiazole; 2-Chloro-5-(tributylstannyl)thiazole; 2-Chloro-5-(tributylstannyl)thiazole

Database IDs

• CAS Number: 889672-73-5
• MDL Number: MFCD09265501
• PubChem SID: 162030006
• PubChem CID: 11654421

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.505281
• LogD (pH = 7.4): 4.5052996
• Log P: 4.5053
• Molar Refractivity: 83.2842 cm^3
• Polarizability: 37.625828 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.236 g/mL at 25 °C
• Refractive Index: n20/D 1.528

Safety Information

• Storage Warning: IRRITANT; Toxic
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• German water hazard class: 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 96%
• Empirical Formula (Hill Notation): C15H28ClNSSn

DETAILS

Sigma Aldrich - 728896

Packaging
1, 5 g in glass bottle