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

• ChemBase ID: 64235
• Molecular Formular: C21H35NSn
• Molecular Mass: 420.2103
• Monoisotopic Mass: 421.17914413
• SMILES: c1(n(c2c(c1)cccc2)C)[Sn](CCCC)(CCCC)CCCC
• Canonical SMILES: CCCC[Sn](c1cc2c(n1C)cccc2)(CCCC)CCCC
• InChI: InChI=1S/C9H8N.3C4H9.Sn/c1-10-7-6-8-4-2-3-5-9(8)10;3*1-3-4-2;/h2-6H,1H3;3*1,3-4H2,2H3
• InChIKey: QHCNIBQIQQKJPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(tributylstannyl)-1H-indole
• IUPAC Traditional name: 1-methyl-2-(tributylstannyl)indole
• Synonyms: 1-Methyl-2-(tributylstannyl)-1H-indole; 1-Methylindole-2-tri-n-butylstannane; 2-(Tri-n-butylstannyl)-1-methylindole; 1-Methyl-2-(tri-n-butylstannyl)indole; N-Methylindole-2-tributylstannane; N-Methyl-2-(tributylstannyl)indole; 1-甲基-2-(三正丁基锡)吲哚; N-甲基-2-(三丁基锡基)吲哚

Database IDs

• CAS Number: 157427-46-8
• MDL Number: MFCD09265483
• PubChem SID: 162029974
• PubChem CID: 10047737

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.4215
• LogD (pH = 7.4): 5.4215
• Log P: 5.4215
• Molar Refractivity: 99.1265 cm^3
• Polarizability: 44.656063 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >149 °C; >300.2 °F
• Density: 1.140 g/mL at 25 °C

Safety Information

• Storage Warning: IRRITANT; Toxic
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2788; UN2788
• German water hazard class: 1
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%; 97%
• Empirical Formula (Hill Notation): C21H35NSn

DETAILS

Sigma Aldrich - 719366

Packaging
1 g in glass bottle