2-(1,2-oxazol-5-yl)phenol

• ChemBase ID: 151879
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: c1ccc(c(c1)c1ccno1)O
• Canonical SMILES: Oc1ccccc1c1ccno1
• InChI: InChI=1S/C9H7NO2/c11-8-4-2-1-3-7(8)9-5-6-10-12-9/h1-6,11H
• InChIKey: DBDXTIAEVFSDNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2-oxazol-5-yl)phenol
• IUPAC Traditional name: 2-(1,2-oxazol-5-yl)phenol
• Synonyms: 2-(5-Isoxazolyl)phenol; 5-(2-Hydroxyphenyl)isoxazole; 2-(5-异噁唑基)苯酚; 2-(5-异恶唑基)苯酚

Database IDs

• CAS Number: 61348-47-8
• MDL Number: MFCD00218653
• PubChem SID: 24870274; 162246025
• PubChem CID: 5371142

CALCULATED PROPERTIES

• Acid pKa: 8.782082
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6012257
• LogD (pH = 7.4): 1.583925
• Log P: 1.6014524
• Molar Refractivity: 44.4946 cm^3
• Polarizability: 17.873238 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183-184°C; 183-186 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H7NO2

DETAILS

Sigma Aldrich - 465429

Packaging
1, 5 g in glass bottle