1-methyl-5-[2-(trimethylsilyl)ethynyl]-1H-imidazole

• ChemBase ID: 153053
• Molecular Formular: C9H14N2Si
• Molecular Mass: 178.30636
• Monoisotopic Mass: 178.09262499
• SMILES: Cn1cncc1C#C[Si](C)(C)C
• Canonical SMILES: Cn1cncc1C#C[Si](C)(C)C
• InChI: InChI=1S/C9H14N2Si/c1-11-8-10-7-9(11)5-6-12(2,3)4/h7-8H,1-4H3
• InChIKey: ZNCKMUMVQDCZBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-[2-(trimethylsilyl)ethynyl]-1H-imidazole
• IUPAC Traditional name: 1-methyl-5-[2-(trimethylsilyl)ethynyl]imidazole
• Synonyms: 5-[(Trimethylsilyl)ethynyl])-1-methylimidazole; 5-[(三甲基硅基)乙炔基])-1-甲基咪唑

Database IDs

• CAS Number: 480439-45-0
• MDL Number: MFCD04039965
• PubChem SID: 162247193; 24880905
• PubChem CID: 4431629

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.116795
• LogD (pH = 7.4): 1.723336
• Log P: 1.7624
• Molar Refractivity: 44.0236 cm^3
• Polarizability: 19.936836 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-59 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H14N2Si

DETAILS

Sigma Aldrich - 578029

Packaging
1 g in glass bottle
500 mg in glass bottle