2-[(2,4-dichlorophenyl)sulfanyl]pyridine-3-carbaldehyde

• ChemBase ID: 41043
• Molecular Formular: C12H7Cl2NOS
• Molecular Mass: 284.16108
• Monoisotopic Mass: 282.96254021
• SMILES: c1(Sc2c(cc(cc2)Cl)Cl)c(C=O)cccn1
• Canonical SMILES: O=Cc1cccnc1Sc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C12H7Cl2NOS/c13-9-3-4-11(10(14)6-9)17-12-8(7-16)2-1-5-15-12/h1-7H
• InChIKey: QTRBODIVNNWMMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4-dichlorophenyl)sulfanyl]pyridine-3-carbaldehyde
• IUPAC Traditional name: 2-[(2,4-dichlorophenyl)sulfanyl]pyridine-3-carbaldehyde
• Synonyms: 2-[(2,4-Dichlorophenyl)sulfanyl]nicotinaldehyde

Database IDs

• MDL Number: MFCD00794342
• PubChem SID: 162045806
• PubChem CID: 2763773

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.459295
• LogD (pH = 7.4): 4.459371
• Log P: 4.459372
• Molar Refractivity: 73.0923 cm^3
• Polarizability: 27.748272 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 117 °C; 114-117°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%