5-ethynyl-1,3-dihydro-2-benzofuran-1,3-dione

• ChemBase ID: 797454
• Molecular Formular: C10H4O3
• Molecular Mass: 172.13696
• Monoisotopic Mass: 172.01604399
• SMILES: C1(=O)OC(=O)c2cc(ccc12)C#C
• Canonical SMILES: C#Cc1ccc2c(c1)C(=O)OC2=O
• InChI: InChI=1S/C10H4O3/c1-2-6-3-4-7-8(5-6)10(12)13-9(7)11/h1,3-5H
• InChIKey: DXJLXGJIZZNCBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethynyl-1,3-dihydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: 5-ethynyl-2-benzofuran-1,3-dione
• Synonyms: 5-Ethynylisobenzofuran-1,3-dione

Database IDs

• CAS Number: 73819-76-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.573419
• LogD (pH = 7.4): 1.573419
• Log P: 1.573419
• Molar Refractivity: 42.5373 cm^3
• Polarizability: 16.668411 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%