2-(4-{2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl}phenyl)-1,3-benzoxazole

• ChemBase ID: 150848
• Molecular Formular: C28H18N2O2
• Molecular Mass: 414.45472
• Monoisotopic Mass: 414.13682783
• SMILES: c1ccc2c(c1)nc(o2)c1ccc(cc1)/C=C/c1ccc(cc1)c1nc2ccccc2o1
• Canonical SMILES: c1ccc2c(c1)oc(n2)c1ccc(cc1)/C=C/c1ccc(cc1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C28H18N2O2/c1-3-7-25-23(5-1)29-27(31-25)21-15-11-19(12-16-21)9-10-20-13-17-22(18-14-20)28-30-24-6-2-4-8-26(24)32-28/h1-18H
• InChIKey: ORACIQIJMCYPHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl}phenyl)-1,3-benzoxazole; 2-{4-[(E)-2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl}-1,3-benzoxazole
• IUPAC Traditional name: 2-(4-{2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl}phenyl)-1,3-benzoxazole; 2-{4-[(E)-2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl}-1,3-benzoxazole
• Synonyms: 4,4′-Bis(2-benzoxazolyl)stilbene; 1,2-Bis(4-(benzo[d]oxazol-2-yl)phenyl)ethene; 4,4′-双(2-苯并噁唑基)二苯乙烯

Database IDs

• CAS Number: 1533-45-5
• EC Number: 216-245-3
• MDL Number: MFCD00022846
• PubChem SID: 24862920; 162245008
• PubChem CID: 5702717

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.055863
• LogD (pH = 7.4): 7.0558667
• Log P: 7.0558667
• Molar Refractivity: 145.0462 cm^3
• Polarizability: 51.28168 Å^3
• Polar Surface Area: 52.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 372 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C28H18N2O2

DETAILS

Sigma Aldrich - 368598

Application
Optical brightener for plastics
Packaging
50 g in poly bottle