6-iodo-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 816335
• Molecular Formular: C9H7IO2
• Molecular Mass: 274.05515
• Monoisotopic Mass: 273.94907746
• SMILES: C1COc2ccc(cc2C1=O)I
• Canonical SMILES: Ic1ccc2c(c1)C(=O)CCO2
• InChI: InChI=1S/C9H7IO2/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5H,3-4H2
• InChIKey: SDUOLEARZNZVAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodo-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 6-iodo-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 6-IODOCHROMAN-4-ONE

Database IDs

• CAS Number: 101714-35-6

CALCULATED PROPERTIES

• Acid pKa: 14.293381
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2405083
• LogD (pH = 7.4): 2.2405083
• Log P: 2.2405083
• Molar Refractivity: 54.4268 cm^3
• Polarizability: 21.090391 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%