[2-(4-bromophenyl)ethynyl]trimethylsilane

• ChemBase ID: 148253
• Molecular Formular: C11H13BrSi
• Molecular Mass: 253.21042
• Monoisotopic Mass: 251.99698895
• SMILES: C[Si](C)(C)C#Cc1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C#C[Si](C)(C)C
• InChI: InChI=1S/C11H13BrSi/c1-13(2,3)9-8-10-4-6-11(12)7-5-10/h4-7H,1-3H3
• InChIKey: RNMSGCJGNJYDNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-bromophenyl)ethynyl]trimethylsilane
• IUPAC Traditional name: [2-(4-bromophenyl)ethynyl]trimethylsilane
• Synonyms: (4-Bromophenylethynyl)trimethylsilane; (4-BROMOPHENYLETHYNYL)TRIMETHYLSILANE; (4-溴苯乙炔基)三甲基硅烷

Database IDs

• CAS Number: 16116-78-2
• MDL Number: MFCD01863556
• PubChem SID: 162242429; 24872871
• PubChem CID: 4226980

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: 24.060808 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-63 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 494011

Packaging
5, 25 g in glass bottle