2-(1,3-benzoxazol-2-yl)phenyl benzoate

• ChemBase ID: 155812
• Molecular Formular: C20H13NO3
• Molecular Mass: 315.32212
• Monoisotopic Mass: 315.08954328
• SMILES: c1ccc(cc1)C(=O)Oc1ccccc1c1nc2ccccc2o1
• Canonical SMILES: O=C(c1ccccc1)Oc1ccccc1c1nc2c(o1)cccc2
• InChI: InChI=1S/C20H13NO3/c22-20(14-8-2-1-3-9-14)24-17-12-6-4-10-15(17)19-21-16-11-5-7-13-18(16)23-19/h1-13H
• InChIKey: NKGIJKYDWQKJTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzoxazol-2-yl)phenyl benzoate
• IUPAC Traditional name: 2-(1,3-benzoxazol-2-yl)phenyl benzoate
• Synonyms: caged 2-(2-Benzoxazolyl)phenyl ester; 2-(2-Benzoxazolyl)phenyl benzoate

Database IDs

• CAS Number: 477934-10-4
• MDL Number: MFCD04040058
• Beilstein Number: 9272031
• PubChem SID: 24889323; 162249950
• PubChem CID: 3646412

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.00607
• LogD (pH = 7.4): 5.006071
• Log P: 5.006071
• Molar Refractivity: 99.6276 cm^3
• Polarizability: 36.29719 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 303 nm; λem 361 nm in chloroform (upon UV exposure)

Safety Information

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

Product Information

• Suitability: suitable for fluorescence
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C20H13NO3

DETAILS

Sigma Aldrich - 92246

Application
suitable as photoactivated fluorescent dye
Other Notes
Aromatic 2-(2′-hydroxyphenyl)benzoxazole esters: A novel class of caged photo-luminescent dyes1