4-ethynylaniline

• ChemBase ID: 140224
• Molecular Formular: C8H7N
• Molecular Mass: 117.14788
• Monoisotopic Mass: 117.05784923
• SMILES: C#Cc1ccc(cc1)N
• Canonical SMILES: C#Cc1ccc(cc1)N
• InChI: InChI=1S/C8H7N/c1-2-7-3-5-8(9)6-4-7/h1,3-6H,9H2
• InChIKey: JXYITCJMBRETQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethynylaniline
• IUPAC Traditional name: 4-ethynylaniline
• Synonyms: P-APAC; 1-Amino-4-ethynylbenzene; 4-Ethynylaniline; 4-Ethynylaniline; 4-氨基苯乙炔; 4-乙炔基苯胺

Database IDs

• CAS Number: 14235-81-5
• MDL Number: MFCD00168824
• Beilstein Number: 2205181
• PubChem SID: 24871739; 162234468
• PubChem CID: 3760025

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2687116
• LogD (pH = 7.4): 1.294812
• Log P: 1.2951552
• Molar Refractivity: 35.9307 cm^3
• Polarizability: 14.069924 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-102 °C (dec.)(lit.); 99-103 °C

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: ≥98.0% (HPLC); 97%
• Linear Formula: HC≡CC6H4NH2

DETAILS

Sigma Aldrich - 481122

Application
Used as an alkyne component in a synthesis of indoles from nitroarenes in the presence of a palladium-phenantroline catalyst.1
Packaging
5 g in glass bottle