1-methyl-4-(tributylstannyl)-1H-imidazole

• ChemBase ID: 78256
• Molecular Formular: C16H32N2Sn
• Molecular Mass: 371.13968
• Monoisotopic Mass: 372.15874303
• SMILES: n1(cc(nc1)[Sn](CCCC)(CCCC)CCCC)C
• Canonical SMILES: CCCC[Sn](c1ncn(c1)C)(CCCC)CCCC
• InChI: InChI=1S/C4H5N2.3C4H9.Sn/c1-6-3-2-5-4-6;3*1-3-4-2;/h3-4H,1H3;3*1,3-4H2,2H3
• InChIKey: WCEWCRAPSCLFOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(tributylstannyl)-1H-imidazole
• IUPAC Traditional name: 1-methyl-4-(tributylstannyl)imidazole
• Synonyms: (N-Methyl-1H-imidazol-4-yl)tributylstannane; N-Methyl-4-(tributylstannyl)-1H-imidazole; N-Methyl-4-(tributylstannyl)imidazole; N-甲基-4-(三丁基锡基)咪唑

Database IDs

• CAS Number: 446285-73-0
• MDL Number: MFCD13193061
• PubChem SID: 162043041
• PubChem CID: 21901141

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2822766
• LogD (pH = 7.4): 3.375697
• Log P: 3.7819
• Molar Refractivity: 82.055 cm^3
• Polarizability: 36.34325 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.128 g/mL at 25 °C
• Refractive Index: n20/D 1.509

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2788
• German water hazard class: 1
• 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
• 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%
• Empirical Formula (Hill Notation): C16H32N2Sn

DETAILS

Sigma Aldrich - 719501

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