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

• ChemBase ID: 268166
• Molecular Formular: C10H9NOS
• Molecular Mass: 191.24956
• Monoisotopic Mass: 191.04048491
• SMILES: c1(nc(cs1)C)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)c1scc(n1)C
• InChI: InChI=1S/C10H9NOS/c1-7-6-13-10(11-7)8-3-2-4-9(12)5-8/h2-6,12H,1H3
• InChIKey: RUECVXQPANCVMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10689922
• PubChem SID: 164324076
• PubChem CID: 33789077

CALCULATED PROPERTIES

• Acid pKa: 9.480233
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4842024
• LogD (pH = 7.4): 2.4810364
• Log P: 2.4846137
• Molar Refractivity: 62.9404 cm^3
• Polarizability: 20.735779 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 2.622

Product Information

• Purity: 95%