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

• ChemBase ID: 282357
• Molecular Formular: C9H7NOS
• Molecular Mass: 177.22298
• Monoisotopic Mass: 177.02483485
• SMILES: n1c(c2ccc(cc2)O)csc1
• Canonical SMILES: Oc1ccc(cc1)c1ncsc1
• InChI: InChI=1S/C9H7NOS/c11-8-3-1-7(2-4-8)9-5-12-6-10-9/h1-6,11H
• InChIKey: ZDXNEAWEPCZBQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977224
• PubChem SID: 180667888
• PubChem CID: 9815385

CALCULATED PROPERTIES

• Acid pKa: 9.470577
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3614342
• LogD (pH = 7.4): 2.3578954
• Log P: 2.361549
• Molar Refractivity: 48.0115 cm^3
• Polarizability: 19.650581 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 2.123

Product Information

• Purity: 95%