3-iodo-6-methyl-4H-chromen-4-one

• ChemBase ID: 143563
• Molecular Formular: C10H7IO2
• Molecular Mass: 286.06585
• Monoisotopic Mass: 285.94907746
• SMILES: Cc1ccc2c(c1)c(=O)c(co2)I
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(co2)I
• InChI: InChI=1S/C10H7IO2/c1-6-2-3-9-7(4-6)10(12)8(11)5-13-9/h2-5H,1H3
• InChIKey: CJSHDCWYYXFLMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-6-methyl-4H-chromen-4-one
• IUPAC Traditional name: 3-iodo-6-methylchromen-4-one
• Synonyms: 3-Iodo-6-methyl-4H-benzopyran-4-one; 3-Iodo-6-methyl-4H-chromen-4-one; 3-Iodo-6-methylchromone

Database IDs

• CAS Number: 341528-94-7
• MDL Number: MFCD12196056
• PubChem SID: 162237781
• PubChem CID: 71310987

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1685874
• LogD (pH = 7.4): 3.1685874
• Log P: 3.1685874
• Molar Refractivity: 59.6783 cm^3
• Polarizability: 22.448896 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-135 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Empirical Formula (Hill Notation): C10H7IO2

DETAILS

Sigma Aldrich - 732850

Packaging
250 mg in glass bottle