(3-bromoprop-1-yn-1-yl)trimethylsilane

• ChemBase ID: 145306
• Molecular Formular: C6H11BrSi
• Molecular Mass: 191.14104
• Monoisotopic Mass: 189.98133888
• SMILES: C[Si](C)(C)C#CCBr
• Canonical SMILES: BrCC#C[Si](C)(C)C
• InChI: InChI=1S/C6H11BrSi/c1-8(2,3)6-4-5-7/h5H2,1-3H3
• InChIKey: GAPRPFRDVCCCHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromoprop-1-yn-1-yl)trimethylsilane
• IUPAC Traditional name: (3-bromoprop-1-yn-1-yl)trimethylsilane
• Synonyms: 3-(Trimethylsilyl)propargyl bromide; 3-Bromo-1-(trimethylsilyl)-1-propyne; 3-Bromo-1-(trimethylsilyl)-1-propyne; (3-bromoprop-1-yn-1-yl)trimethylsilane; 3-BROMO-1-(TRIMETHYLSILYL)-1-PROPYNE; 3-(三甲基硅基)炔丙基溴; 3-溴-1-(三甲基硅基)-1-丙炔; 3-溴-1-(三甲基硅基)-1-丙炔

Database IDs

• CAS Number: 38002-45-8
• MDL Number: MFCD00134460
• Beilstein Number: 2037650
• PubChem SID: 162239513; 24863521
• PubChem CID: 642589

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0361
• LogD (pH = 7.4): 3.0361
• Log P: 3.0361
• Molar Refractivity: 36.9403 cm^3
• Polarizability: 16.336945 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 44-45 °C/2 mmHg(lit.)
• Flash Point: 145.4 °F; 63 °C
• Density: 1.17 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.483(lit.)
• Hydrophobicity(logP): 2.717

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-28-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Linear Formula: BrCH2C≡CSi(CH3)3

DETAILS

Sigma Aldrich - 377775

Packaging
1, 10 g in glass bottle
Application
Employed in the preparation of terminal conjugated enynes1 and allenic alcohols.2