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

• ChemBase ID: 143346
• Molecular Formular: C8H5BrN2O
• Molecular Mass: 225.0421
• Monoisotopic Mass: 223.95852479
• SMILES: c1cc(ccc1c1nnco1)Br
• Canonical SMILES: Brc1ccc(cc1)c1ocnn1
• InChI: InChI=1S/C8H5BrN2O/c9-7-3-1-6(2-4-7)8-11-10-5-12-8/h1-5H
• InChIKey: UGBVZNXXRZISHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 41420-90-0
• MDL Number: MFCD00491614
• PubChem SID: 162237566
• PubChem CID: 715120

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7482084
• LogD (pH = 7.4): 1.7482084
• Log P: 1.7482084
• Molar Refractivity: 59.708 cm^3
• Polarizability: 18.568567 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-147 °C
• Hydrophobicity(logP): 1.585

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C8H5BrN2O

DETAILS

Sigma Aldrich - 719625

Packaging
5 g in glass bottle