2-(2-phenoxyethyl)-1H-1,3-benzodiazole

• ChemBase ID: 286186
• Molecular Formular: C15H14N2O
• Molecular Mass: 238.28446
• Monoisotopic Mass: 238.11061308
• SMILES: n1c([nH]c2c1cccc2)CCOc1ccccc1
• Canonical SMILES: c1ccc(cc1)OCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H14N2O/c1-2-6-12(7-3-1)18-11-10-15-16-13-8-4-5-9-14(13)17-15/h1-9H,10-11H2,(H,16,17)
• InChIKey: VTHPJRVHNSHKNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenoxyethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(2-phenoxyethyl)-1H-1,3-benzodiazole
• Synonyms: 2-(2-phenoxyethyl)-1H-1,3-benzodiazole

Database IDs

• MDL Number: MFCD11546894
• PubChem SID: 180671717
• PubChem CID: 15536412

CALCULATED PROPERTIES

• Acid pKa: 12.329821
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5952854
• LogD (pH = 7.4): 3.1217806
• Log P: 3.136485
• Molar Refractivity: 70.0707 cm^3
• Polarizability: 28.573742 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 3.351

Product Information

• Purity: 95%