5-iodo-2-methyl-1-benzofuran

• ChemBase ID: 816334
• Molecular Formular: C9H7IO
• Molecular Mass: 258.05575
• Monoisotopic Mass: 257.95416284
• SMILES: o1c(cc2cc(ccc12)I)C
• Canonical SMILES: Ic1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C9H7IO/c1-6-4-7-5-8(10)2-3-9(7)11-6/h2-5H,1H3
• InChIKey: RUKAGZXVAJDQAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-2-methyl-1-benzofuran
• IUPAC Traditional name: 5-iodo-2-methyl-1-benzofuran
• Synonyms: 5-IODO-2-METHYLBENZOFURAN

Database IDs

• CAS Number: 60770-68-5

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.260875
• LogD (pH = 7.4): 3.260875
• Log P: 3.260875
• Molar Refractivity: 53.4113 cm^3
• Polarizability: 21.502699 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%