2-(4-bromophenyl)-5-phenyl-1,3,4-oxadiazole

• ChemBase ID: 144636
• Molecular Formular: C14H9BrN2O
• Molecular Mass: 301.13806
• Monoisotopic Mass: 299.98982492
• SMILES: c1ccc(cc1)c1nnc(o1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1nnc(o1)c1ccccc1
• InChI: InChI=1S/C14H9BrN2O/c15-12-8-6-11(7-9-12)14-17-16-13(18-14)10-4-2-1-3-5-10/h1-9H
• InChIKey: CNLVYZSUMYQALH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-5-phenyl-1,3,4-oxadiazole
• IUPAC Traditional name: 2-(4-bromophenyl)-5-phenyl-1,3,4-oxadiazole
• Synonyms: 2-(4-Bromophenyl)-5-phenyl-1,3,4-oxadiazole; 2-(4-溴苯基)-5-苯基-1,3,4-噁二唑

Database IDs

• CAS Number: 21510-43-0
• EC Number: 244-413-6
• MDL Number: MFCD00050997
• Beilstein Number: 204891
• PubChem SID: 24879342; 162238848
• PubChem CID: 88931

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7729785
• LogD (pH = 7.4): 3.7729788
• Log P: 3.7729788
• Molar Refractivity: 94.8096 cm^3
• Polarizability: 28.681147 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-171 °C(lit.); 167-172°C

Safety Information

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

Product Information

• Purity: 96%; 98+%
• Linear Formula: C6H5C2N2OC6H4Br

DETAILS

Sigma Aldrich - 553646

Packaging
1, 5 g in glass bottle

REFERENCES

• For scintillation work.