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

• ChemBase ID: 233268
• Molecular Formular: C13H8ClNOS
• Molecular Mass: 261.72672
• Monoisotopic Mass: 261.00151256
• SMILES: c1(nc2c(s1)cccc2)c1cc(c(cc1)O)Cl
• Canonical SMILES: Oc1ccc(cc1Cl)c1nc2c(s1)cccc2
• InChI: InChI=1S/C13H8ClNOS/c14-9-7-8(5-6-11(9)16)13-15-10-3-1-2-4-12(10)17-13/h1-7,16H
• InChIKey: WDSGSVSKGWEOSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06336099
• PubChem SID: 164289178
• PubChem CID: 16226682

CALCULATED PROPERTIES

• Acid pKa: 7.2516456
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.430995
• LogD (pH = 7.4): 4.061874
• Log P: 4.438721
• Molar Refractivity: 79.016 cm^3
• Polarizability: 28.383957 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 4.265

Product Information

• Purity: 95%