2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole

• ChemBase ID: 53164
• Molecular Formular: C20H12N2O2
• Molecular Mass: 312.32148
• Monoisotopic Mass: 312.08987763
• SMILES: c1c(cc(cc1)c1nc2c(o1)cccc2)c1oc2c(n1)cccc2
• Canonical SMILES: c1cc(cc(c1)c1nc2c(o1)cccc2)c1nc2c(o1)cccc2
• InChI: InChI=1S/C20H12N2O2/c1-3-10-17-15(8-1)21-19(23-17)13-6-5-7-14(12-13)20-22-16-9-2-4-11-18(16)24-20/h1-12H
• InChIKey: RYDGJSHONGAQOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
• Synonyms: 1,3-Di(benzo[d]oxazol-2-yl)benzene

Database IDs

• CAS Number: 59049-84-2
• MDL Number: MFCD00382603
• PubChem SID: 162057927
• PubChem CID: 762888

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.716022
• LogD (pH = 7.4): 4.7160254
• Log P: 4.7160254
• Molar Refractivity: 109.5914 cm^3
• Polarizability: 38.018654 Å^3
• Polar Surface Area: 52.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%