(5-chloro-1,3-benzothiazol-2-yl)methanol

• ChemBase ID: 279561
• Molecular Formular: C8H6ClNOS
• Molecular Mass: 199.65734
• Monoisotopic Mass: 198.9858625
• SMILES: n1c(sc2c1cc(cc2)Cl)CO
• Canonical SMILES: OCc1nc2c(s1)ccc(c2)Cl
• InChI: InChI=1S/C8H6ClNOS/c9-5-1-2-7-6(3-5)10-8(4-11)12-7/h1-3,11H,4H2
• InChIKey: RXEDIVWAXYZKFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08271859
• PubChem SID: 164335471
• PubChem CID: 7131977

CALCULATED PROPERTIES

• Acid pKa: 13.427491
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0233157
• LogD (pH = 7.4): 2.0233326
• Log P: 2.023333
• Molar Refractivity: 48.0764 cm^3
• Polarizability: 19.961805 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 1.782

Product Information

• Purity: 95%