2-(1,3,4-oxadiazol-2-yl)phenol

• ChemBase ID: 39579
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: c1(c2c(O)cccc2)nnco1
• Canonical SMILES: Oc1ccccc1c1nnco1
• InChI: InChI=1S/C8H6N2O2/c11-7-4-2-1-3-6(7)8-10-9-5-12-8/h1-5,11H
• InChIKey: OINXXHYENYVYPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3,4-oxadiazol-2-yl)phenol
• IUPAC Traditional name: fenadiazole
• Synonyms: 2-(1,3,4-Oxadiazol-2-yl)benzenol; 2-(1,3,4-Oxadiazol-2-yl)phenol; 2-(1,3,4-oxadiazol-2-yl)phenol; 2-(1,3,4-噁二唑-2-基)苯酚

Database IDs

• CAS Number: 1008-65-7
• MDL Number: MFCD00020713
• PubChem SID: 161002886
• PubChem CID: 5380573

CALCULATED PROPERTIES

• Acid pKa: 8.298205
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6752051
• LogD (pH = 7.4): 0.6246099
• Log P: 0.67589045
• Molar Refractivity: 54.0661 cm^3
• Polarizability: 16.337019 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 110 °C; 109-110°C
• Hydrophobicity(logP): -0.339

Safety Information

• Storage Warning: IRRITANT
• RTECS: SM5850000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 95%; 97%; 98%