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

• ChemBase ID: 282358
• Molecular Formular: C9H7NOS
• Molecular Mass: 177.22298
• Monoisotopic Mass: 177.02483485
• SMILES: n1c(c2cc(O)ccc2)csc1
• Canonical SMILES: Oc1cccc(c1)c1cscn1
• InChI: InChI=1S/C9H7NOS/c11-8-3-1-2-7(4-8)9-5-12-6-10-9/h1-6,11H
• InChIKey: FSDVYBGJPOICOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977225
• PubChem SID: 180667889
• PubChem CID: 17873559

CALCULATED PROPERTIES

• Acid pKa: 9.593737
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3614476
• LogD (pH = 7.4): 2.3587942
• Log P: 2.361549
• Molar Refractivity: 48.0115 cm^3
• Polarizability: 19.654615 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.123

Product Information

• Purity: 95%