4-(1,3-thiazol-2-yloxy)phenol

• ChemBase ID: 234982
• Molecular Formular: C9H7NO2S
• Molecular Mass: 193.22238
• Monoisotopic Mass: 193.01974947
• SMILES: c1(nccs1)Oc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)Oc1nccs1
• InChI: InChI=1S/C9H7NO2S/c11-7-1-3-8(4-2-7)12-9-10-5-6-13-9/h1-6,11H
• InChIKey: GFCXHVRYLGJATR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-thiazol-2-yloxy)phenol
• IUPAC Traditional name: 4-(1,3-thiazol-2-yloxy)phenol
• Synonyms: 4-(1,3-thiazol-2-yloxy)phenol

Database IDs

• MDL Number: MFCD12763651
• PubChem SID: 164290892
• PubChem CID: 60869514

CALCULATED PROPERTIES

• Acid pKa: 9.527822
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5129685
• LogD (pH = 7.4): 2.5098054
• Log P: 2.5130105
• Molar Refractivity: 48.9614 cm^3
• Polarizability: 19.077066 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 1.917

Product Information

• Purity: 95%