[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methanol

• ChemBase ID: 40035
• Molecular Formular: C10H8ClNO2
• Molecular Mass: 209.62902
• Monoisotopic Mass: 209.02435618
• SMILES: c1(noc(c1)CO)c1c(Cl)cccc1
• Canonical SMILES: OCc1onc(c1)c1ccccc1Cl
• InChI: InChI=1S/C10H8ClNO2/c11-9-4-2-1-3-8(9)10-5-7(6-13)14-12-10/h1-5,13H,6H2
• InChIKey: SSRHWYXRRHPGRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-chlorophenyl)-1,2-oxazol-5-yl]methanol
• IUPAC Traditional name: [3-(2-chlorophenyl)-1,2-oxazol-5-yl]methanol
• Synonyms: [3-(2-Chlorophenyl)-5-isoxazolyl]methanol; [3-(2-Chlorophenyl)-5-isoxazolyl]methanol; 3-(2-Chlorophenyl)-5-(hydroxymethyl)isoxazole; [3-(2-CHLORO-PHENYL)-ISOXAZOL-5-YL]-METHANOL; [3-(2-Chlorophenyl)isoxazol-5-yl]methanol

Database IDs

• CAS Number: 438565-33-4
• MDL Number: MFCD04124289
• PubChem SID: 162044798
• PubChem CID: 1471845

CALCULATED PROPERTIES

• Acid pKa: 13.305982
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1275628
• LogD (pH = 7.4): 2.1275623
• Log P: 2.127563
• Molar Refractivity: 53.7624 cm^3
• Polarizability: 21.599794 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 76 °C; 73-76°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%