[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methanol

• ChemBase ID: 40034
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: n1c(cc(o1)CO)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(c1)CO
• InChI: InChI=1S/C11H11NO3/c1-14-9-4-2-8(3-5-9)11-6-10(7-13)15-12-11/h2-6,13H,7H2,1H3
• InChIKey: SROFDUACOHNMJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methanol
• IUPAC Traditional name: [3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methanol
• Synonyms: [3-(4-Methoxyphenyl)-5-isoxazolyl]methanol; [3-(4-Methoxyphenyl)isoxazol-5yl]methanol; 5-(Hydroxymethyl)-3-(4-methoxyphenyl)isoxazole; [3-(4-Methoxyphenyl)isoxazol-5-yl]methanol; (3-(4-methoxyphenyl)-5-isoxazolyl)methanol

Database IDs

• CAS Number: 206055-86-9
• MDL Number: MFCD04124287
• PubChem SID: 162044797
• PubChem CID: 1471841

CALCULATED PROPERTIES

• Acid pKa: 13.312125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3658466
• LogD (pH = 7.4): 1.3658465
• Log P: 1.365847
• Molar Refractivity: 55.4208 cm^3
• Polarizability: 22.230402 Å^3
• Polar Surface Area: 55.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 98 °C; 97-98°C

Safety Information

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

Product Information

• Purity: > 95%; >95%; 95+%; 98%