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

• ChemBase ID: 40931
• Molecular Formular: C11H7BrO2S
• Molecular Mass: 283.14108
• Monoisotopic Mass: 281.93501246
• SMILES: c1(oc(cc1)C=O)Sc1ccc(Br)cc1
• Canonical SMILES: O=Cc1ccc(o1)Sc1ccc(cc1)Br
• InChI: InChI=1S/C11H7BrO2S/c12-8-1-4-10(5-2-8)15-11-6-3-9(7-13)14-11/h1-7H
• InChIKey: OPRPLUWSLMRQRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-bromophenyl)sulfanyl]furan-2-carbaldehyde
• IUPAC Traditional name: 5-[(4-bromophenyl)sulfanyl]furan-2-carbaldehyde
• Synonyms: 5-[(4-Bromophenyl)sulfanyl]-2-furaldehyde

Database IDs

• CAS Number: 56656-94-1
• MDL Number: MFCD07698584
• PubChem SID: 162045694
• PubChem CID: 7062192

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7927878
• LogD (pH = 7.4): 3.7927878
• Log P: 3.7927878
• Molar Refractivity: 64.5931 cm^3
• Polarizability: 24.559782 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80 °C; 78-80°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%