2-(1-benzothiophen-2-yl)pyridine

• ChemBase ID: 141356
• Molecular Formular: C13H9NS
• Molecular Mass: 211.28226
• Monoisotopic Mass: 211.04557029
• SMILES: c1ccc2c(c1)cc(s2)c1ccccn1
• Canonical SMILES: c1ccc(nc1)c1cc2c(s1)cccc2
• InChI: InChI=1S/C13H9NS/c1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11/h1-9H
• InChIKey: NRSBAUDUBWMTGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzothiophen-2-yl)pyridine
• IUPAC Traditional name: 2-(1-benzothiophen-2-yl)pyridine
• Synonyms: 2-(Benzo[b]thiophen-2-yl)pyridine; 2-(2-Pyridyl)benzothiophene; 2-(苯并[b]噻吩-2-基)吡啶; 2-(2-吡啶基)苯并噻吩

Database IDs

• CAS Number: 38210-35-4
• MDL Number: MFCD08457652
• PubChem SID: 162235590; 24884934
• PubChem CID: 11505853

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.658863
• LogD (pH = 7.4): 3.661348
• Log P: 3.66138
• Molar Refractivity: 61.7895 cm^3
• Polarizability: 26.713846 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-127 °C

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-H413
• 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): C13H9NS

DETAILS

Sigma Aldrich - 667684

Packaging
1 g in glass bottle