2,4-dichloro-6-(1,2-oxazol-5-yl)phenol

• ChemBase ID: 151152
• Molecular Formular: C9H5Cl2NO2
• Molecular Mass: 230.0475
• Monoisotopic Mass: 228.96973377
• SMILES: c1cnoc1c1cc(cc(c1O)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c(c(c1)c1ccno1)O
• InChI: InChI=1S/C9H5Cl2NO2/c10-5-3-6(8-1-2-12-14-8)9(13)7(11)4-5/h1-4,13H
• InChIKey: NWTXPEMLVWSELN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-(1,2-oxazol-5-yl)phenol
• IUPAC Traditional name: 2,4-dichloro-6-(1,2-oxazol-5-yl)phenol
• Synonyms: 2,4-Dichloro-6-(5-isoxazolyl)phenol; 2,4-二氯-6-(5-异噁唑基)苯酚

Database IDs

• CAS Number: 288401-44-5
• MDL Number: MFCD00799518
• PubChem SID: 162245310; 24870277
• PubChem CID: 11837573

CALCULATED PROPERTIES

• Acid pKa: 6.3068066
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.747151
• LogD (pH = 7.4): 1.7262962
• Log P: 2.8095417
• Molar Refractivity: 54.1042 cm^3
• Polarizability: 21.677004 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-180 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H5Cl2NO2

DETAILS

Sigma Aldrich - 465461

Packaging
5 g in glass bottle