3-bromo-1-[tris(propan-2-yl)silyl]-1H-pyrrole

• ChemBase ID: 65419
• Molecular Formular: C13H24BrNSi
• Molecular Mass: 302.32586
• Monoisotopic Mass: 301.08613831
• SMILES: n1(cc(cc1)Br)[Si](C(C)C)(C(C)C)C(C)C
• Canonical SMILES: Brc1ccn(c1)[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C13H24BrNSi/c1-10(2)16(11(3)4,12(5)6)15-8-7-13(14)9-15/h7-12H,1-6H3
• InChIKey: CNAUTMPRKBSDLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-[tris(propan-2-yl)silyl]-1H-pyrrole
• IUPAC Traditional name: 3-bromo-1-(triisopropylsilyl)pyrrole
• Synonyms: 3-Bromo-1-(triisopropylsilyl)-1H -pyrrole; 3-Bromo-1(triisopropysilyl)pyrrole; 3-BroMo-1-(triisopropylsilyl)pyrrole; 3-溴-1(三异丙基硅基)吡咯

Database IDs

• CAS Number: 87630-36-2
• MDL Number: MFCD01321136
• PubChem SID: 162031158
• PubChem CID: 2763302

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.0747
• LogD (pH = 7.4): 5.0747
• Log P: 5.0747
• Molar Refractivity: 73.726 cm^3
• Polarizability: 30.237764 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.147 g/mL at 25 °C
• Refractive Index: n20/D 1.519

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302 + H312 + H332-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H24BrNSi

DETAILS

Sigma Aldrich - 709808

Packaging
1 g in glass bottle