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

• ChemBase ID: 10045
• Molecular Formular: C17H33NSn
• Molecular Mass: 370.15162
• Monoisotopic Mass: 371.16349406
• SMILES: c1cc(n(c1)C)[Sn](CCCC)(CCCC)CCCC
• Canonical SMILES: CCCC[Sn](c1cccn1C)(CCCC)CCCC
• InChI: InChI=1S/C5H6N.3C4H9.Sn/c1-6-4-2-3-5-6;3*1-3-4-2;/h2-4H,1H3;3*1,3-4H2,2H3
• InChIKey: DINAKCGOEKXDTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(tributylstannyl)-1H-pyrrole
• IUPAC Traditional name: 1-methyl-2-(tributylstannyl)pyrrole
• Synonyms: (1-Methylpyrrol-2-yl)-tributylzinn; (1-Methylpyrrol-2-yl)tributyltin; 2-(Tributylstannyl)-1-methylpyrrole; N-Methyl-2-(tributylstannyl)pyrrole; 1-Methyl-2-(tributylstannyl)pyrrole; 1-Methyl-2-(tributylstannyl)-1H-pyrrole; 2-(Tri-n-butylstannyl)-1-methylpyrrole; 1-Methyl-2-(tri-n-butylstannyl)pyrrole; (1-甲基吡咯-2-基)三丁基锡; 2-(三丁基锡基)-1-甲基吡咯; N-甲基-2-(三丁基锡基)吡咯; 1-甲基-2-(三丁基锡基)吡咯; 1-甲基-2-(三正丁基锡)吡咯

Database IDs

• CAS Number: 118486-97-8
• MDL Number: MFCD01319022
• PubChem SID: 24885296; 160973352
• PubChem CID: 2769397

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3269
• LogD (pH = 7.4): 4.3269
• Log P: 4.3269
• Molar Refractivity: 82.7988 cm^3
• Polarizability: 37.203606 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 208.4 °F; 98 °C; 98°C(208°F)
• Density: 1.122; 1.1223 g/mL at 25 °C
• Refractive Index: 1.511; n20/D 1.5107

Safety Information

• Storage Warning: IRRITANT, AIR SENSITIVE, MOISTURE SENSITIVE, KEEP COLD; Toxic
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2788; UN2788
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; III
• Risk Statements: 21-25-36/38-48/23/25-50/53
• Safety Statements: 26-28-36/37-45-60-61; 36/37/39-45-60-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H315-H319-H372-H400; H301-H312-H315-H319-H372-H400-H410
• GHS Precautionary statements: P273-P280-P301 + P310-P305 + P351 + P338-P314; P280-P273-P309-P310-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 2788 6.1/PG 2
• Storage Temperature: -20°C

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: [H3C(C4H3N)]Sn[(CH2)3CH3]3

DETAILS

Sigma Aldrich - 675679

Packaging
1 g in glass bottle