4-(5-chloro-1,3-benzothiazol-2-yl)phenol

• ChemBase ID: 255782
• Molecular Formular: C13H8ClNOS
• Molecular Mass: 261.72672
• Monoisotopic Mass: 261.00151256
• SMILES: n1c(sc2c1cc(cc2)Cl)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1nc2c(s1)ccc(c2)Cl
• InChI: InChI=1S/C13H8ClNOS/c14-9-3-6-12-11(7-9)15-13(17-12)8-1-4-10(16)5-2-8/h1-7,16H
• InChIKey: YKJLZMASBAHCRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-1,3-benzothiazol-2-yl)phenol
• IUPAC Traditional name: 4-(5-chloro-1,3-benzothiazol-2-yl)phenol
• Synonyms: 4-(5-chloro-1,3-benzothiazol-2-yl)phenol

Database IDs

• MDL Number: MFCD08271871
• PubChem SID: 164311692
• PubChem CID: 7131998

CALCULATED PROPERTIES

• Acid pKa: 9.241497
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4385443
• LogD (pH = 7.4): 4.43255
• Log P: 4.438721
• Molar Refractivity: 79.016 cm^3
• Polarizability: 28.365147 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 263 - 265°C
• Hydrophobicity(logP): 4.457

Product Information

• Purity: 95%