1-(5-chloro-1,3-benzothiazol-2-yl)ethan-1-ol

• ChemBase ID: 276427
• Molecular Formular: C9H8ClNOS
• Molecular Mass: 213.68392
• Monoisotopic Mass: 213.00151256
• SMILES: n1c(sc2c1cc(cc2)Cl)C(O)C
• Canonical SMILES: Clc1ccc2c(c1)nc(s2)C(O)C
• InChI: InChI=1S/C9H8ClNOS/c1-5(12)9-11-7-4-6(10)2-3-8(7)13-9/h2-5,12H,1H3
• InChIKey: CMMKHCAPOXMULI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19382185
• PubChem SID: 164332337
• PubChem CID: 54594183

CALCULATED PROPERTIES

• Acid pKa: 13.391229
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5920823
• LogD (pH = 7.4): 2.5920968
• Log P: 2.5920973
• Molar Refractivity: 52.5703 cm^3
• Polarizability: 21.798159 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 2.091

Product Information

• Purity: 95%