1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]ethan-1-ol

• ChemBase ID: 40040
• Molecular Formular: C11H10ClNO2
• Molecular Mass: 223.6556
• Monoisotopic Mass: 223.04000625
• SMILES: c1(cc(no1)c1ccc(cc1)Cl)C(O)C
• Canonical SMILES: Clc1ccc(cc1)c1noc(c1)C(O)C
• InChI: InChI=1S/C11H10ClNO2/c1-7(14)11-6-10(13-15-11)8-2-4-9(12)5-3-8/h2-7,14H,1H3
• InChIKey: SQYVFTREWNTIKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]ethan-1-ol
• IUPAC Traditional name: 1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]ethanol
• Synonyms: 1-[3-(4-Chlorophenyl)-5-isoxazolyl]-1-ethanol

Database IDs

• MDL Number: MFCD03425717
• PubChem SID: 162044803
• PubChem CID: 2763374

CALCULATED PROPERTIES

• Acid pKa: 13.339701
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5441377
• LogD (pH = 7.4): 2.5441375
• Log P: 2.544138
• Molar Refractivity: 58.1812 cm^3
• Polarizability: 23.424135 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 67 °C; 63-67°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%