4-(1,3-benzothiazol-2-yl)-2,6-dichlorophenol

• ChemBase ID: 233269
• Molecular Formular: C13H7Cl2NOS
• Molecular Mass: 296.17178
• Monoisotopic Mass: 294.96254021
• SMILES: c1(nc2c(s1)cccc2)c1cc(c(c(c1)Cl)O)Cl
• Canonical SMILES: Oc1c(Cl)cc(cc1Cl)c1nc2c(s1)cccc2
• InChI: InChI=1S/C13H7Cl2NOS/c14-8-5-7(6-9(15)12(8)17)13-16-10-3-1-2-4-11(10)18-13/h1-6,17H
• InChIKey: MBFVAPULZYHLSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-benzothiazol-2-yl)-2,6-dichlorophenol
• IUPAC Traditional name: 4-(1,3-benzothiazol-2-yl)-2,6-dichlorophenol
• Synonyms: 4-(1,3-benzothiazol-2-yl)-2,6-dichlorophenol

Database IDs

• MDL Number: MFCD04093460
• PubChem SID: 164289179
• PubChem CID: 5426793

CALCULATED PROPERTIES

• Acid pKa: 5.815543
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.873011
• LogD (pH = 7.4): 3.575198
• Log P: 5.042766
• Molar Refractivity: 83.8208 cm^3
• Polarizability: 30.274887 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.706

Product Information

• Purity: 95%