6,8-dichloro-4-oxo-4H-chromene-3-carbaldehyde

• ChemBase ID: 71405
• Molecular Formular: C10H4Cl2O3
• Molecular Mass: 243.04296
• Monoisotopic Mass: 241.95374935
• SMILES: c12c(=O)c(coc1c(cc(c2)Cl)Cl)C=O
• Canonical SMILES: O=Cc1coc2c(c1=O)cc(cc2Cl)Cl
• InChI: InChI=1S/C10H4Cl2O3/c11-6-1-7-9(14)5(3-13)4-15-10(7)8(12)2-6/h1-4H
• InChIKey: IHCCHRKNCOFDAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dichloro-4-oxo-4H-chromene-3-carbaldehyde
• IUPAC Traditional name: 6,8-dichloro-4-oxo-4H-chromene-3-carbaldehyde; 6,8-dichloro-4-oxochromene-3-carbaldehyde
• Synonyms: 6,8-Dichloro-4-oxo-4H-chromene-3-carbaldehyde; 6,8-Dichlorochromone-3-carboxaldehyde; 6,8-Dichloro-3-formylchromone

Database IDs

• CAS Number: 64481-10-3; 64481-10-8
• MDL Number: MFCD00051510
• PubChem SID: 162036995
• PubChem CID: 522129

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3061967
• LogD (pH = 7.4): 2.3061967
• Log P: 2.3061967
• Molar Refractivity: 56.0466 cm^3
• Polarizability: 21.424953 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-166°C

Safety Information

• Storage Warning: IRRITANT; Irritant

Product Information

• Purity: >95%