[2-(3-bromophenyl)ethynyl]trimethylsilane

• ChemBase ID: 145850
• Molecular Formular: C11H13BrSi
• Molecular Mass: 253.21042
• Monoisotopic Mass: 251.99698895
• SMILES: C[Si](C)(C)C#Cc1cccc(c1)Br
• Canonical SMILES: Brc1cccc(c1)C#C[Si](C)(C)C
• InChI: InChI=1S/C11H13BrSi/c1-13(2,3)8-7-10-5-4-6-11(12)9-10/h4-6,9H,1-3H3
• InChIKey: BXXMHQYHYOTTPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3-bromophenyl)ethynyl]trimethylsilane
• IUPAC Traditional name: [2-(3-bromophenyl)ethynyl]trimethylsilane
• Synonyms: (3-Bromophenylethynyl)trimethylsilane; (3-BROMOPHENYLETHYNYL)TRIMETHYLSILANE; (3-溴苯乙炔基)三甲基硅烷

Database IDs

• CAS Number: 3989-13-7
• MDL Number: MFCD01863664
• PubChem SID: 24873415; 162240051
• PubChem CID: 3683324

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.8376
• LogD (pH = 7.4): 4.8376
• Log P: 4.8376
• Molar Refractivity: 53.9174 cm^3
• Polarizability: 24.061066 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80 °C/0.2 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.189 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.555(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: BrC6H4C≡CSi(CH3)3

DETAILS

Sigma Aldrich - 510971

Packaging
5 g in glass bottle