4-(4-phenyl-1,3-thiazol-2-yl)phenol

• ChemBase ID: 265173
• Molecular Formular: C15H11NOS
• Molecular Mass: 253.31894
• Monoisotopic Mass: 253.05613498
• SMILES: n1c(scc1c1ccccc1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1scc(n1)c1ccccc1
• InChI: InChI=1S/C15H11NOS/c17-13-8-6-12(7-9-13)15-16-14(10-18-15)11-4-2-1-3-5-11/h1-10,17H
• InChIKey: DKXVVPYNEPDZNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01849218
• PubChem SID: 164321083
• PubChem CID: 7793077

CALCULATED PROPERTIES

• Acid pKa: 9.255355
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.386184
• LogD (pH = 7.4): 4.3803406
• Log P: 4.386319
• Molar Refractivity: 83.1131 cm^3
• Polarizability: 29.985964 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 4.221

Product Information

• Purity: 95%