2-(thiophen-2-yl)-1H-1,3-benzodiazole

• ChemBase ID: 300040
• Molecular Formular: C11H8N2S
• Molecular Mass: 200.25962
• Monoisotopic Mass: 200.04081927
• SMILES: c1ccc2c(c1)[nH]c(n2)c1cccs1
• Canonical SMILES: c1csc(c1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C11H8N2S/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13)
• InChIKey: XXCGVPNWMZKOER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-2-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(thiophen-2-yl)-1H-1,3-benzodiazole
• Synonyms: 2-(2-Thienyl)benzimidazole

Database IDs

• CAS Number: 3878-21-5
• MDL Number: MFCD00179920

CALCULATED PROPERTIES

• Acid pKa: 10.73897
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.020736
• LogD (pH = 7.4): 3.060709
• Log P: 3.0614223
• Molar Refractivity: 66.96 cm^3
• Polarizability: 23.623373 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%