6-[4-(methylsulfanyl)phenyl]pyridine-2-carbaldehyde

• ChemBase ID: 136144
• Molecular Formular: C13H11NOS
• Molecular Mass: 229.29754
• Monoisotopic Mass: 229.05613498
• SMILES: CSc1ccc(cc1)c1cccc(n1)C=O
• Canonical SMILES: CSc1ccc(cc1)c1cccc(n1)C=O
• InChI: InChI=1S/C13H11NOS/c1-16-12-7-5-10(6-8-12)13-4-2-3-11(9-15)14-13/h2-9H,1H3
• InChIKey: PBHUZBQNKVILJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(methylsulfanyl)phenyl]pyridine-2-carbaldehyde
• IUPAC Traditional name: 6-[4-(methylsulfanyl)phenyl]pyridine-2-carbaldehyde
• Synonyms: 6-[4-(Methylthio)phenyl]-2-pyridinecarboxaldehyde; 6-[4-(甲硫基)苯基]-2-吡啶甲醛

Database IDs

• CAS Number: 834884-85-4
• MDL Number: MFCD07368909
• PubChem SID: 24884038; 162230415
• PubChem CID: 16217951

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.8028784
• LogD (pH = 7.4): 3.8038986
• Log P: 3.8039117
• Molar Refractivity: 67.623 cm^3
• Polarizability: 27.21507 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Physical Property

• Melting Point: 94-98 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H11NOS