6-methoxy-4-oxo-4H-chromene-3-carbaldehyde

• ChemBase ID: 36432
• Molecular Formular: C11H8O4
• Molecular Mass: 204.17882
• Monoisotopic Mass: 204.04225874
• SMILES: c1(ccc2c(c1)c(=O)c(co2)C=O)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)c(co2)C=O
• InChI: InChI=1S/C11H8O4/c1-14-8-2-3-10-9(4-8)11(13)7(5-12)6-15-10/h2-6H,1H3
• InChIKey: ILFXSWVYDSZVBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-4-oxo-4H-chromene-3-carbaldehyde
• IUPAC Traditional name: 6-methoxy-4-oxochromene-3-carbaldehyde
• Synonyms: 3-Formyl-6-methoxychromone; 6-Methoxy-4-oxo-4H-chromene-3-carboxaldehyde; 6-Methoxychromone-3-carboxaldehyde; 6-Methoxy-4-oxo-4H-chromene-3-carbaldehyde

Database IDs

• CAS Number: 42059-79-0
• MDL Number: MFCD02683011
• PubChem SID: 160999739
• PubChem CID: 688879

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9404361
• LogD (pH = 7.4): 0.9404361
• Log P: 0.9404361
• Molar Refractivity: 52.9002 cm^3
• Polarizability: 20.076305 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-166 °C
• Hydrophobicity(logP): 1.131

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25-43
• Safety Statements: 36/37-45
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317
• GHS Precautionary statements: P280-P301 + P310

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C11H8O4

DETAILS

Sigma Aldrich - 732931

Packaging
250 mg in glass bottle