4-ethynyl-N,N-dimethylaniline

• ChemBase ID: 139512
• Molecular Formular: C10H11N
• Molecular Mass: 145.20104
• Monoisotopic Mass: 145.08914936
• SMILES: CN(C)c1ccc(cc1)C#C
• Canonical SMILES: C#Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C10H11N/c1-4-9-5-7-10(8-6-9)11(2)3/h1,5-8H,2-3H3
• InChIKey: ZWMAYLMVFSCMMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethynyl-N,N-dimethylaniline
• IUPAC Traditional name: 4-ethynyl-N,N-dimethylaniline
• Synonyms: 1-Ethynyl-4-dimethylaniline; 4-Dimethylaminophenylacetylene; 4-Ethynyl-N,N-dimethylaniline; (4-Ethynyl-phenyl)-dimethyl-amine; 1-乙炔基-4-二甲基苯胺; 4-二甲基氨基苯乙炔; 4-二甲基氨基苯乙炔

Database IDs

• CAS Number: 17573-94-3
• MDL Number: MFCD00168816
• PubChem SID: 162233760; 24881401
• PubChem CID: 5191884

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1367197
• LogD (pH = 7.4): 2.2307835
• Log P: 2.232125
• Molar Refractivity: 45.6589 cm^3
• Polarizability: 17.76229 Å^3
• Polar Surface Area: 3.24 Å^2

PROPERTIES

Physical Property

• Melting Point: 49-53 °C(lit.)
• Flash Point: <110 °C; <230 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 36/37/38-42/43
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: CH≡CC6H4N(CH3)2

DETAILS

Sigma Aldrich - 592609

Packaging
1, 5 g in glass bottle