2-ethynylaniline

• ChemBase ID: 139430
• Molecular Formular: C8H7N
• Molecular Mass: 117.14788
• Monoisotopic Mass: 117.05784923
• SMILES: C#Cc1ccccc1N
• Canonical SMILES: C#Cc1ccccc1N
• InChI: InChI=1S/C8H7N/c1-2-7-5-3-4-6-8(7)9/h1,3-6H,9H2
• InChIKey: ALQPJHSFIXARGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynylaniline
• IUPAC Traditional name: 2-ethynylaniline
• Synonyms: 2-Ethynylaniline; 2-乙炔基苯胺

Database IDs

• CAS Number: 52670-38-9
• MDL Number: MFCD00168862
• PubChem SID: 162233678; 24881709
• PubChem CID: 4153905

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2880524
• LogD (pH = 7.4): 1.295065
• Log P: 1.2951552
• Molar Refractivity: 35.9307 cm^3
• Polarizability: 14.0719385 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 229-230 °C(lit.)
• Flash Point: 208.4 °F; 98 °C
• Density: 1.030 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.6200(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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Linear Formula: HC≡CC6H4NH2

DETAILS

Sigma Aldrich - 597651

Packaging
1, 5 g in glass bottle