[2-(3-chlorophenyl)ethynyl]trimethylsilane

• ChemBase ID: 139614
• Molecular Formular: C11H13ClSi
• Molecular Mass: 208.75942
• Monoisotopic Mass: 208.04750463
• SMILES: C[Si](C)(C)C#Cc1cccc(c1)Cl
• Canonical SMILES: Clc1cccc(c1)C#C[Si](C)(C)C
• InChI: InChI=1S/C11H13ClSi/c1-13(2,3)8-7-10-5-4-6-11(12)9-10/h4-6,9H,1-3H3
• InChIKey: UXVJIDSXBAHIDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3-chlorophenyl)ethynyl]trimethylsilane
• IUPAC Traditional name: [2-(3-chlorophenyl)ethynyl]trimethylsilane
• Synonyms: (3-Chlorophenylethynyl)trimethylsilane; (3-氯苯基乙炔基)三甲基硅烷

Database IDs

• CAS Number: 227936-62-1
• MDL Number: MFCD04122693
• PubChem SID: 162233862; 24881713
• PubChem CID: 4116666

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5638
• LogD (pH = 7.4): 4.5638
• Log P: 4.5638
• Molar Refractivity: 51.0994 cm^3
• Polarizability: 23.224384 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 240-241 °C(lit.)
• Flash Point: 107 °C; 224.6 °F
• Density: 0.995 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.537(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H413
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Linear Formula: ClC6H4C≡CSi(CH3)3

DETAILS

Sigma Aldrich - 597708

Packaging
1, 5 g in glass bottle