6,8-dichloro-2H-chromene-3-carbaldehyde

• ChemBase ID: 257645
• Molecular Formular: C10H6Cl2O2
• Molecular Mass: 229.05944
• Monoisotopic Mass: 227.97448479
• SMILES: c12c(OCC(=C1)C=O)c(cc(c2)Cl)Cl
• Canonical SMILES: O=CC1=Cc2c(OC1)c(Cl)cc(c2)Cl
• InChI: InChI=1S/C10H6Cl2O2/c11-8-2-7-1-6(4-13)5-14-10(7)9(12)3-8/h1-4H,5H2
• InChIKey: HKPROOTVXQRMFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dichloro-2H-chromene-3-carbaldehyde
• IUPAC Traditional name: 6,8-dichloro-2H-chromene-3-carbaldehyde
• Synonyms: 6,8-dichloro-2H-chromene-3-carbaldehyde

Database IDs

• CAS Number: 126350-18-3
• MDL Number: MFCD04114585
• PubChem SID: 164313555
• PubChem CID: 16228346

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6612444
• LogD (pH = 7.4): 2.6612444
• Log P: 2.6612444
• Molar Refractivity: 56.0778 cm^3
• Polarizability: 21.363598 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 3.399

Product Information

• Purity: 95%; 98%