5-(3-chloro-4-methylphenyl)furan-2-carbaldehyde

• ChemBase ID: 310708
• Molecular Formular: C12H9ClO2
• Molecular Mass: 220.65166
• Monoisotopic Mass: 220.02910721
• SMILES: c1(oc(cc1)C=O)c1cc(c(cc1)C)Cl
• Canonical SMILES: O=Cc1ccc(o1)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C12H9ClO2/c1-8-2-3-9(6-11(8)13)12-5-4-10(7-14)15-12/h2-7H,1H3
• InChIKey: OOMPOSIYMXBNCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-chloro-4-methylphenyl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(3-chloro-4-methylphenyl)furan-2-carbaldehyde
• Synonyms: 5-(3-chloro-4-methylphenyl)-2-furaldehyde

Database IDs

• CAS Number: 57666-53-2
• MDL Number: MFCD00579049

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4306874
• LogD (pH = 7.4): 3.4306874
• Log P: 3.4306874
• Molar Refractivity: 59.8926 cm^3
• Polarizability: 23.669554 Å^3
• Polar Surface Area: 30.21 Å^2