methyl 5-(2-phenylethynyl)furan-2-carboxylate

• ChemBase ID: 82897
• Molecular Formular: C14H10O3
• Molecular Mass: 226.2274
• Monoisotopic Mass: 226.06299418
• SMILES: o1c(ccc1C#Cc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(o1)C#Cc1ccccc1
• InChI: InChI=1S/C14H10O3/c1-16-14(15)13-10-9-12(17-13)8-7-11-5-3-2-4-6-11/h2-6,9-10H,1H3
• InChIKey: XBGYVGZZCQDFDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(2-phenylethynyl)furan-2-carboxylate
• IUPAC Traditional name: methyl 5-(2-phenylethynyl)furan-2-carboxylate
• Synonyms: methyl 5-(2-phenyleth-1-ynyl)-2-furoate

Database IDs

• CAS Number: 130423-85-7
• MDL Number: MFCD00203990
• PubChem SID: 162070016
• PubChem CID: 683988

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.07804
• LogD (pH = 7.4): 3.07804
• Log P: 3.07804
• Molar Refractivity: 58.1883 cm^3
• Polarizability: 23.786375 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%