2-ethynylthiophene

• ChemBase ID: 92609
• Molecular Formular: C6H4S
• Molecular Mass: 108.16096
• Monoisotopic Mass: 108.00337113
• SMILES: s1cccc1C#C
• Canonical SMILES: C#Cc1cccs1
• InChI: InChI=1S/C6H4S/c1-2-6-4-3-5-7-6/h1,3-5H
• InChIKey: LWISLHRIEATKTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynylthiophene
• IUPAC Traditional name: 2-ethynylthiophene
• Synonyms: 2-ethynylthiophene; (Thien-2-yl)acetylene; 2-Ethynylthiophene 95+%

Database IDs

• CAS Number: 4298-52-6
• MDL Number: MFCD03425129
• PubChem SID: 162079307
• PubChem CID: 5246258

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.0369625
• LogD (pH = 7.4): 2.0369625
• Log P: 2.0369625
• Molar Refractivity: 28.1202 cm^3
• Polarizability: 11.556509 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78-80°C/88mm
• Density: 1.080

Safety Information

• Storage Warning: Flammable/Irritant/Light Sensitive/Store under Argon/Keep Cold

Product Information

• Purity: 90%; 97%