5-methyl-3-phenyl-1-benzofuran

• ChemBase ID: 812591
• Molecular Formular: C15H12O
• Molecular Mass: 208.25518
• Monoisotopic Mass: 208.088815
• SMILES: o1cc(c2cc(ccc12)C)c1ccccc1
• Canonical SMILES: Cc1ccc2c(c1)c(co2)c1ccccc1
• InChI: InChI=1S/C15H12O/c1-11-7-8-15-13(9-11)14(10-16-15)12-5-3-2-4-6-12/h2-10H,1H3
• InChIKey: UKKONLKKCGGMHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-phenyl-1-benzofuran
• IUPAC Traditional name: 5-methyl-3-phenyl-1-benzofuran
• Synonyms: 5-METHYL-3-PHENYLBENZOFURAN

Database IDs

• CAS Number: 14385-52-5

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.293016
• LogD (pH = 7.4): 4.293016
• Log P: 4.293016
• Molar Refractivity: 65.0765 cm^3
• Polarizability: 27.653105 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%