5-bromo-1-(tert-butyldimethylsilyl)-1H-indole

• ChemBase ID: 141955
• Molecular Formular: C14H20BrNSi
• Molecular Mass: 310.3048
• Monoisotopic Mass: 309.05483818
• SMILES: CC(C)(C)[Si](C)(C)n1ccc2c1ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)ccn2[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C14H20BrNSi/c1-14(2,3)17(4,5)16-9-8-11-10-12(15)6-7-13(11)16/h6-10H,1-5H3
• InChIKey: WBOWSDFSONZNEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-(tert-butyldimethylsilyl)-1H-indole
• IUPAC Traditional name: 5-bromo-1-(tert-butyldimethylsilyl)indole
• Synonyms: 5-Bromo-1-TBDMS-1H-indole; 5-Bromo-1-(tert-butyldimethylsilyl)-1H-indole; 5-溴-1-TBDMS-1H-吲哚; 5-溴-1-(叔丁基二甲基硅基)-1H-吲哚

Database IDs

• CAS Number: 331432-91-8
• MDL Number: MFCD09836210
• PubChem SID: 162236187
• PubChem CID: 11472373

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.8419
• LogD (pH = 7.4): 4.8419
• Log P: 4.8419
• Molar Refractivity: 76.4405 cm^3
• Polarizability: 32.16087 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 158 °C/0.10 mmHg
• Flash Point: >110 °C; >230 °F
• Density: 1.224 g/mL at 25 °C
• Refractive Index: n20/D 1.574

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H20BrNSi

DETAILS

Sigma Aldrich - 634050

Packaging
1 g in glass bottle