5-(phenylsulfanyl)furan-2-carbaldehyde

• ChemBase ID: 40938
• Molecular Formular: C11H8O2S
• Molecular Mass: 204.24502
• Monoisotopic Mass: 204.0245005
• SMILES: c1(oc(cc1)C=O)Sc1ccccc1
• Canonical SMILES: O=Cc1ccc(o1)Sc1ccccc1
• InChI: InChI=1S/C11H8O2S/c12-8-9-6-7-11(13-9)14-10-4-2-1-3-5-10/h1-8H
• InChIKey: KQQAWPFBGKQMAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(phenylsulfanyl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(phenylsulfanyl)furan-2-carbaldehyde
• Synonyms: 5-(Phenylsulfanyl)-2-furaldehyde

Database IDs

• CAS Number: 39689-03-7
• MDL Number: MFCD02629617
• PubChem SID: 162045701
• PubChem CID: 801489

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0240352
• LogD (pH = 7.4): 3.0240352
• Log P: 3.0240352
• Molar Refractivity: 56.9703 cm^3
• Polarizability: 21.735882 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 40 °C; 39-40°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%