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

• ChemBase ID: 143642
• Molecular Formular: C9H4ClIO2
• Molecular Mass: 306.48433
• Monoisotopic Mass: 305.89445505
• SMILES: c1cc2c(cc1Cl)c(=O)c(co2)I
• Canonical SMILES: Clc1ccc2c(c1)c(=O)c(co2)I
• InChI: InChI=1S/C9H4ClIO2/c10-5-1-2-8-6(3-5)9(12)7(11)4-13-8/h1-4H
• InChIKey: GMONZFZWCHBAKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-iodo-4H-chromen-4-one
• IUPAC Traditional name: 6-chloro-3-iodochromen-4-one
• Synonyms: 6-Chloro-3-iodochromone; 6-Chloro-3-iodo-4H-benzopyran-4-one; 6-Chloro-3-iodo-4H-chromen-4-one; 6-Chloro-3-iodo-4H-chromen-4-one; 6-氯-3-碘-苯并吡喃-4-酮

Database IDs

• CAS Number: 73220-39-0
• MDL Number: MFCD09475515
• PubChem SID: 162237860
• PubChem CID: 11666677

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2592106
• LogD (pH = 7.4): 3.2592106
• Log P: 3.2592106
• Molar Refractivity: 59.4419 cm^3
• Polarizability: 22.70333 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-147 °C; 143-146°C

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H4ClIO2

DETAILS

Sigma Aldrich - 732869

Packaging
250 mg in glass bottle