2-(thiophen-2-yl)-1H-1,3-benzodiazole-6-carbonitrile

• ChemBase ID: 300111
• Molecular Formular: C12H7N3S
• Molecular Mass: 225.26908
• Monoisotopic Mass: 225.03606824
• SMILES: c1cc(sc1)c1[nH]c2cc(ccc2n1)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)[nH]c(n2)c1cccs1
• InChI: InChI=1S/C12H7N3S/c13-7-8-3-4-9-10(6-8)15-12(14-9)11-2-1-5-16-11/h1-6H,(H,14,15)
• InChIKey: CKWJNCCUXIRAOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-2-yl)-1H-1,3-benzodiazole-6-carbonitrile
• IUPAC Traditional name: 2-(thiophen-2-yl)-3H-1,3-benzodiazole-5-carbonitrile
• Synonyms: 6-Cyano-2-(2-thienyl)benzimidazole

Database IDs

• MDL Number: MFCD22988957

CALCULATED PROPERTIES

• Acid pKa: 9.972803
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8911736
• LogD (pH = 7.4): 2.9161584
• Log P: 2.9175184
• Molar Refractivity: 72.6816 cm^3
• Polarizability: 25.428476 Å^3
• Polar Surface Area: 52.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501

Product Information

• Purity: 97%