4-(4-tert-butyl-1,3-thiazol-2-yl)phenol

• ChemBase ID: 249891
• Molecular Formular: C13H15NOS
• Molecular Mass: 233.3293
• Monoisotopic Mass: 233.08743511
• SMILES: n1c(scc1C(C)(C)C)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1scc(n1)C(C)(C)C
• InChI: InChI=1S/C13H15NOS/c1-13(2,3)11-8-16-12(14-11)9-4-6-10(15)7-5-9/h4-8,15H,1-3H3
• InChIKey: NNLXLHVUALWSQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07330479
• PubChem SID: 164305801
• PubChem CID: 6095102

CALCULATED PROPERTIES

• Acid pKa: 9.263931
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2837977
• LogD (pH = 7.4): 4.2782845
• Log P: 4.28415
• Molar Refractivity: 76.6428 cm^3
• Polarizability: 26.260843 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 3.949

Product Information

• Purity: 95%