[2-(3-fluorophenyl)ethynyl]trimethylsilane

• ChemBase ID: 151863
• Molecular Formular: C11H13FSi
• Molecular Mass: 192.3048232
• Monoisotopic Mass: 192.07705517
• SMILES: C[Si](C)(C)C#Cc1cccc(c1)F
• Canonical SMILES: Fc1cccc(c1)C#C[Si](C)(C)C
• InChI: InChI=1S/C11H13FSi/c1-13(2,3)8-7-10-5-4-6-11(12)9-10/h4-6,9H,1-3H3
• InChIKey: NHSIZUNNAYOVMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3-fluorophenyl)ethynyl]trimethylsilane
• IUPAC Traditional name: [2-(3-fluorophenyl)ethynyl]trimethylsilane
• Synonyms: 1-[(Trimethylsilyl)ethynyl]-3-fluorobenzene; 1-[(三甲基硅基)乙炔基]-3-氟苯

Database IDs

• CAS Number: 40230-96-4
• MDL Number: MFCD03427263
• PubChem SID: 24880088; 162246009
• PubChem CID: 4571339

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1853
• LogD (pH = 7.4): 4.1853
• Log P: 4.1853
• Molar Refractivity: 46.511 cm^3
• Polarizability: 21.008516 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 40-45 °C/0.5 mmHg(lit.)
• Flash Point: 35 °C; 95 °F
• Density: 0.946 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5090(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 97%
• Linear Formula: C6H4C≡CSi(CH3)3F

DETAILS

Sigma Aldrich - 563269

Packaging
5 g in glass bottle