1-methyl-2-(tributylstannyl)-1H-imidazole

• ChemBase ID: 64140
• Molecular Formular: C16H32N2Sn
• Molecular Mass: 371.13968
• Monoisotopic Mass: 372.15874303
• SMILES: c1(n(ccn1)C)[Sn](CCCC)(CCCC)CCCC
• Canonical SMILES: CCCC[Sn](c1nccn1C)(CCCC)CCCC
• InChI: InChI=1S/C4H5N2.3C4H9.Sn/c1-6-3-2-5-4-6;3*1-3-4-2;/h2-3H,1H3;3*1,3-4H2,2H3
• InChIKey: KFWFYOPKNSYTMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(tributylstannyl)-1H-imidazole
• IUPAC Traditional name: 1-methyl-2-(tributylstannyl)imidazole
• Synonyms: (1-Methyl-1H-imidazol-2-yl)tributylstannane; 1-Methyl-2-(tributylstannyl)-1H-imidazole; 1-Methyl-2-(tributylstannyl)imidazole; 1-Methyl-2-(tributylstannyl)imidazole; 2-(Tri-n-butylstannyl)-1-methylimidazole; 1-Methyl-2-(tri-n-butylstannyl)imidazole; 1-甲基-2-(三丁基锡基)咪唑; 1-甲基-2-(三正丁基锡)咪唑

Database IDs

• CAS Number: 105494-69-7
• MDL Number: MFCD01319030
• PubChem SID: 162029879
• PubChem CID: 2763252

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7414343
• LogD (pH = 7.4): 3.4908693
• Log P: 3.9928
• Molar Refractivity: 81.2148 cm^3
• Polarizability: 36.342968 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; >110°C; >230 °F
• Density: 1.160 g/mL at 25 °C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Keep Cold/Store under Argon
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2788; UN2788
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 21-25-36/38-48/23/25-50/53
• Safety Statements: 36/37/39-45-60-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Hazard statements: H301-H312-H315-H319-H372-H400-H410
• GHS Precautionary statements: P280-P273-P309-P310-P501A
• RID/ADR: UN 2788 6.1/PG 3

Product Information

• Purity: 80+%; 90+%; 97%; 98%
• Empirical Formula (Hill Notation): C16H32N2Sn

DETAILS

Sigma Aldrich - 717630

Packaging
1 g in glass bottle