6-phenyl-2-(4-phenylphenyl)-1,3-benzoxazole

• ChemBase ID: 158522
• Molecular Formular: C25H17NO
• Molecular Mass: 347.40858
• Monoisotopic Mass: 347.13101417
• SMILES: c1ccc(cc1)c1ccc(cc1)c1nc2ccc(cc2o1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ccc(cc1)c1nc2c(o1)cc(cc2)c1ccccc1
• InChI: InChI=1S/C25H17NO/c1-3-7-18(8-4-1)20-11-13-21(14-12-20)25-26-23-16-15-22(17-24(23)27-25)19-9-5-2-6-10-19/h1-17H
• InChIKey: WISWLZYHZLVSMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenyl-2-(4-phenylphenyl)-1,3-benzoxazole
• IUPAC Traditional name: 6-phenyl-2-(4-phenylphenyl)-1,3-benzoxazole
• Synonyms: PBBO; 2-(4-Biphenylyl)-6-phenylbenzoxazole

Database IDs

• CAS Number: 17064-47-0
• EC Number: 241-125-2
• MDL Number: MFCD00005768
• Beilstein Number: 1222425
• PubChem SID: 162252658
• PubChem CID: 86930

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.6390843
• LogD (pH = 7.4): 6.6390862
• Log P: 6.6390862
• Molar Refractivity: 118.0971 cm^3
• Polarizability: 46.450733 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 198-199 °C(lit.)
• Absorption Wavelength: λmax 331 nm

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C25H17NO

DETAILS

Sigma Aldrich - 235369

Application
Suitable as a laser dye