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

• ChemBase ID: 151169
• Molecular Formular: C9H6BrNO2
• Molecular Mass: 240.05344
• Monoisotopic Mass: 238.95819044
• SMILES: c1cc(c(cc1Br)c1ccno1)O
• Canonical SMILES: Brc1ccc(c(c1)c1ccno1)O
• InChI: InChI=1S/C9H6BrNO2/c10-6-1-2-8(12)7(5-6)9-3-4-11-13-9/h1-5,12H
• InChIKey: CZXKAQGBZPKRHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(1,2-oxazol-5-yl)phenol
• IUPAC Traditional name: 4-bromo-2-(1,2-oxazol-5-yl)phenol
• Synonyms: 4-Bromo-2-(5-isoxazolyl)phenol; 5-(5-Bromo-2-hydroxyphenyl)isoxazole; 4-溴-2-(5-异噁唑基)苯酚; 4-溴-2-(5-异恶唑基)苯酚

Database IDs

• CAS Number: 213690-27-8
• MDL Number: MFCD00799493
• PubChem SID: 162245326; 24870279
• PubChem CID: 5413014

CALCULATED PROPERTIES

• Acid pKa: 7.86714
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3683562
• LogD (pH = 7.4): 2.2438133
• Log P: 2.370205
• Molar Refractivity: 52.1174 cm^3
• Polarizability: 20.669518 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209-212 °C(lit.); 209-212°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H6BrNO2

DETAILS

Sigma Aldrich - 465496

Packaging
1, 5 g in glass bottle