6-(4-methanesulfonylphenyl)pyridine-2-carbaldehyde

• ChemBase ID: 142652
• Molecular Formular: C13H11NO3S
• Molecular Mass: 261.29634
• Monoisotopic Mass: 261.04596422
• SMILES: CS(=O)(=O)c1ccc(cc1)c1cccc(n1)C=O
• Canonical SMILES: O=Cc1cccc(n1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C13H11NO3S/c1-18(16,17)12-7-5-10(6-8-12)13-4-2-3-11(9-15)14-13/h2-9H,1H3
• InChIKey: QXKMSDYWZMIYDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methanesulfonylphenyl)pyridine-2-carbaldehyde
• IUPAC Traditional name: 6-(4-methanesulfonylphenyl)pyridine-2-carbaldehyde
• Synonyms: 6-[4-Methanesulfonyl)phenyl]pyridine-2-carbaldehyde; 6-[4-(Methylsulfonyl)phenyl]-2-pyridinecarboxaldehyde; 6-[4-(甲烷磺酰)苯基]吡啶-2-甲醛; 6-[4-(甲磺酰)苯基]-2-吡啶甲醛

Database IDs

• CAS Number: 834884-84-3
• MDL Number: MFCD07368910
• PubChem SID: 24884145; 162236878
• PubChem CID: 16217973

CALCULATED PROPERTIES

• Acid pKa: 19.6868
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0153832
• LogD (pH = 7.4): 2.0159953
• Log P: 2.0160031
• Molar Refractivity: 68.8677 cm^3
• Polarizability: 28.25549 Å^3
• Polar Surface Area: 64.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-170 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H11NO3S

DETAILS

Sigma Aldrich - 656097

Packaging
1, 5 g in glass bottle