3-iodo-4H-chromen-4-one

• ChemBase ID: 144213
• Molecular Formular: C9H5IO2
• Molecular Mass: 272.03927
• Monoisotopic Mass: 271.9334274
• SMILES: c1ccc2c(c1)c(=O)c(co2)I
• Canonical SMILES: O=c1c(I)coc2c1cccc2
• InChI: InChI=1S/C9H5IO2/c10-7-5-12-8-4-2-1-3-6(8)9(7)11/h1-5H
• InChIKey: SZDBDDKQJHHRGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-4H-chromen-4-one
• IUPAC Traditional name: 3-iodochromen-4-one
• Synonyms: 3-Iodo-4H-benzopyran-4-one; 3-Iodo-4H-chromen-4-one; 3-Iodochromone

Database IDs

• CAS Number: 122775-34-2
• MDL Number: MFCD09475514
• PubChem SID: 162238430
• PubChem CID: 10901720

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.655166
• LogD (pH = 7.4): 2.655166
• Log P: 2.655166
• Molar Refractivity: 54.6371 cm^3
• Polarizability: 20.717335 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-98 °C; 95-97°C

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H319; H302-H319
• GHS Precautionary statements: P280-P301+P310-P305+P351+P338-P321-P405-P501A; P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H5IO2

DETAILS

Sigma Aldrich - 732842

Packaging
250 mg in glass bottle