6-[(2-chlorophenyl)sulfanyl]pyridine-3-carbaldehyde

• ChemBase ID: 40599
• Molecular Formular: C12H8ClNOS
• Molecular Mass: 249.71602
• Monoisotopic Mass: 249.00151256
• SMILES: S(c1ncc(C=O)cc1)c1c(Cl)cccc1
• Canonical SMILES: O=Cc1ccc(nc1)Sc1ccccc1Cl
• InChI: InChI=1S/C12H8ClNOS/c13-10-3-1-2-4-11(10)16-12-6-5-9(8-15)7-14-12/h1-8H
• InChIKey: QIAJOFDSYGFTMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2-chlorophenyl)sulfanyl]pyridine-3-carbaldehyde
• IUPAC Traditional name: 6-[(2-chlorophenyl)sulfanyl]pyridine-3-carbaldehyde
• Synonyms: 6-[(2-Chlorophenyl)sulfanyl]nicotinaldehyde

Database IDs

• MDL Number: MFCD00974921
• PubChem SID: 162045362
• PubChem CID: 3522628

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8552866
• LogD (pH = 7.4): 3.855327
• Log P: 3.8553274
• Molar Refractivity: 68.2875 cm^3
• Polarizability: 25.846245 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 66 °C; 65-66.5°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%