5-[(4-chlorophenyl)sulfanyl]furan-2-carbaldehyde

• ChemBase ID: 40933
• Molecular Formular: C11H7ClO2S
• Molecular Mass: 238.69008
• Monoisotopic Mass: 237.98552814
• SMILES: c1(oc(cc1)C=O)Sc1ccc(Cl)cc1
• Canonical SMILES: O=Cc1ccc(o1)Sc1ccc(cc1)Cl
• InChI: InChI=1S/C11H7ClO2S/c12-8-1-4-10(5-2-8)15-11-6-3-9(7-13)14-11/h1-7H
• InChIKey: HVUPEZXYRPDLNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-chlorophenyl)sulfanyl]furan-2-carbaldehyde
• IUPAC Traditional name: 5-[(4-chlorophenyl)sulfanyl]furan-2-carbaldehyde
• Synonyms: 5-[(4-Chlorophenyl)sulfanyl]-2-furaldehyde; 5-[(4-chlorophenyl)thio]-2-furaldehyde

Database IDs

• CAS Number: 39689-04-8
• MDL Number: MFCD00667255
• PubChem SID: 162045696
• PubChem CID: 3366892

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.62808
• LogD (pH = 7.4): 3.62808
• Log P: 3.62808
• Molar Refractivity: 61.7751 cm^3
• Polarizability: 23.62356 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62 °C; 60-62°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%