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

• ChemBase ID: 71663
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: n1c([nH]c2c1cccc2)COc1ccccc1
• Canonical SMILES: c1ccc(cc1)OCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H12N2O/c1-2-6-11(7-3-1)17-10-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16)
• InChIKey: XATKRQREMKIRLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenoxymethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(phenoxymethyl)-1H-1,3-benzodiazole
• Synonyms: 2-(Phenoxymethyl)-1H-benzimidazole; 2-(phenoxymethyl)-1H-1,3-benzodiazole

Database IDs

• CAS Number: 6637-29-2
• PubChem SID: 162037121
• PubChem CID: 210074

CALCULATED PROPERTIES

• Acid pKa: 11.1738405
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8296428
• LogD (pH = 7.4): 2.8984492
• Log P: 2.8994722
• Molar Refractivity: 65.3713 cm^3
• Polarizability: 26.807676 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 3.252

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%