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

• ChemBase ID: 40934
• Molecular Formular: C11H7ClOS2
• Molecular Mass: 254.75568
• Monoisotopic Mass: 253.96268452
• SMILES: c1(sc(cc1)C=O)Sc1ccc(Cl)cc1
• Canonical SMILES: O=Cc1ccc(s1)Sc1ccc(cc1)Cl
• InChI: InChI=1S/C11H7ClOS2/c12-8-1-3-9(4-2-8)14-11-6-5-10(7-13)15-11/h1-7H
• InChIKey: LUQJCKBNBFDXJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-chlorophenyl)sulfanyl]thiophene-2-carbaldehyde
• IUPAC Traditional name: 5-[(4-chlorophenyl)sulfanyl]thiophene-2-carbaldehyde
• Synonyms: 5-[(4-Chlorophenyl)sulfanyl]-2-thiophenecarbaldehyde

Database IDs

• CAS Number: 139120-69-7
• MDL Number: MFCD07698586
• PubChem SID: 162045697
• PubChem CID: 7062194

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.55742
• LogD (pH = 7.4): 4.55742
• Log P: 4.55742
• Molar Refractivity: 66.1807 cm^3
• Polarizability: 25.41338 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 42 °C; 40-42°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%