4-(1,3-benzothiazol-2-yl)phenol

• ChemBase ID: 243794
• Molecular Formular: C13H9NOS
• Molecular Mass: 227.28166
• Monoisotopic Mass: 227.04048491
• SMILES: c1(nc2c(s1)cccc2)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C13H9NOS/c15-10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)16-13/h1-8,15H
• InChIKey: ODMDLCWSMSFWCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6265-55-0
• MDL Number: MFCD01707773
• PubChem SID: 164299704
• PubChem CID: 5351155

CALCULATED PROPERTIES

• Acid pKa: 9.2413225
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8344345
• LogD (pH = 7.4): 3.8285017
• Log P: 3.8346767
• Molar Refractivity: 74.2112 cm^3
• Polarizability: 26.539633 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 3.717

Product Information

• Purity: 95%