6-(thiophen-2-yl)pyridine-2-carbaldehyde

• ChemBase ID: 142579
• Molecular Formular: C10H7NOS
• Molecular Mass: 189.23368
• Monoisotopic Mass: 189.02483485
• SMILES: c1cc(nc(c1)c1cccs1)C=O
• Canonical SMILES: O=Cc1cccc(n1)c1cccs1
• InChI: InChI=1S/C10H7NOS/c12-7-8-3-1-4-9(11-8)10-5-2-6-13-10/h1-7H
• InChIKey: HZFJKPQZABOKLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(thiophen-2-yl)pyridine-2-carbaldehyde
• IUPAC Traditional name: 6-(thiophen-2-yl)pyridine-2-carbaldehyde
• Synonyms: 6-(Thiophen-2-yl)pyridine-2-carbaldehyde; 6-(2-Thienyl)-2-pyridinecarboxaldehyde; 6-(2-THIENYL)-2-PYRIDINECARBOXALDEHYDE; 6-(噻吩-2-基)吡啶-2-甲醛; 6-(2-噻吩基)-2-吡啶醛

Database IDs

• CAS Number: 208111-00-6
• MDL Number: MFCD06410007
• PubChem SID: 162236806; 24884121
• PubChem CID: 10583807

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.952759
• LogD (pH = 7.4): 2.9528415
• Log P: 2.9528425
• Molar Refractivity: 51.754 cm^3
• Polarizability: 20.946371 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-61 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36
• 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%; 98%
• Empirical Formula (Hill Notation): C10H7NOS

DETAILS

Sigma Aldrich - 655767

Packaging
1 g in glass bottle