N,N-dimethyl-4-[2-(trimethylsilyl)ethynyl]aniline

• ChemBase ID: 139513
• Molecular Formular: C13H19NSi
• Molecular Mass: 217.38216
• Monoisotopic Mass: 217.12867615
• SMILES: CN(C)c1ccc(cc1)C#C[Si](C)(C)C
• Canonical SMILES: CN(c1ccc(cc1)C#C[Si](C)(C)C)C
• InChI: InChI=1S/C13H19NSi/c1-14(2)13-8-6-12(7-9-13)10-11-15(3,4)5/h6-9H,1-5H3
• InChIKey: CTEFXFPTVUQSHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-[2-(trimethylsilyl)ethynyl]aniline
• IUPAC Traditional name: N,N-dimethyl-4-[2-(trimethylsilyl)ethynyl]aniline
• Synonyms: N,N-Dimethyl-4-[(trimethylsilyl)ethynyl]aniline; N,N-二甲基-4-[(三甲基甲硅烷基)乙炔基]苯胺

Database IDs

• CAS Number: 40230-97-5
• MDL Number: MFCD05664295
• PubChem SID: 162233761; 24881415
• PubChem CID: 11106822

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2099886
• LogD (pH = 7.4): 4.308783
• Log P: 4.3102
• Molar Refractivity: 60.7232 cm^3
• Polarizability: 26.213408 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-90 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%
• Linear Formula: (CH3)3SiC≡CC6H4N(CH3)2

DETAILS

Sigma Aldrich - 592838

Packaging
5 g in glass bottle