1-phenyl-1H-1,3-benzodiazole

• ChemBase ID: 53278
• Molecular Formular: C13H10N2
• Molecular Mass: 194.2319
• Monoisotopic Mass: 194.08439833
• SMILES: c1nc2c(n1c1ccccc1)cccc2
• Canonical SMILES: c1ccc(cc1)n1cnc2c1cccc2
• InChI: InChI=1S/C13H10N2/c1-2-6-11(7-3-1)15-10-14-12-8-4-5-9-13(12)15/h1-10H
• InChIKey: XNCMQRWVMWLODV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-phenyl-1,3-benzodiazole
• Synonyms: 1-Phenyl-1H-benzoimidazole

Database IDs

• CAS Number: 2622-60-8
• MDL Number: MFCD00749217
• PubChem SID: 162058041
• PubChem CID: 606669

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5681388
• LogD (pH = 7.4): 2.7515604
• Log P: 2.7546
• Molar Refractivity: 69.9621 cm^3
• Polarizability: 25.085688 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%