6-(thiophen-3-yl)pyridine-2-carbaldehyde

• ChemBase ID: 142118
• Molecular Formular: C10H7NOS
• Molecular Mass: 189.23368
• Monoisotopic Mass: 189.02483485
• SMILES: c1cc(nc(c1)c1ccsc1)C=O
• Canonical SMILES: O=Cc1cccc(n1)c1cscc1
• InChI: InChI=1S/C10H7NOS/c12-6-9-2-1-3-10(11-9)8-4-5-13-7-8/h1-7H
• InChIKey: UPRCKKVQTPHFKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(thiophen-3-yl)pyridine-2-carbaldehyde
• IUPAC Traditional name: 6-(thiophen-3-yl)pyridine-2-carbaldehyde
• Synonyms: 6-(Thiophen-3-yl)pyridine-2-carboxaldehyde; 6-(3-Thienyl)pyridine-2-carboxaldehyde; 6-(噻吩-3-基)吡啶-2-甲醛; 6-(3-噻吩基)吡啶-2-甲醛

Database IDs

• CAS Number: 834884-76-3
• MDL Number: MFCD06798135
• PubChem SID: 24883774; 162236349
• PubChem CID: 16217889

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9556139
• LogD (pH = 7.4): 2.9561298
• Log P: 2.9561365
• Molar Refractivity: 51.9699 cm^3
• Polarizability: 20.93929 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-77 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• 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): C10H7NOS

DETAILS

Sigma Aldrich - 650773

Packaging
1, 5 g in glass bottle