[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methanol

• ChemBase ID: 810821
• Molecular Formular: C10H8ClNOS
• Molecular Mass: 225.69462
• Monoisotopic Mass: 225.00151256
• SMILES: C(O)c1nc(sc1)c1c(cccc1)Cl
• Canonical SMILES: OCc1csc(n1)c1ccccc1Cl
• InChI: InChI=1S/C10H8ClNOS/c11-9-4-2-1-3-8(9)10-12-7(5-13)6-14-10/h1-4,6,13H,5H2
• InChIKey: UTFHLPKQSTYCNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methanol
• IUPAC Traditional name: [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methanol
• Synonyms: [2-(2-CHLORO-PHENYL)-THIAZOL-4-YL]-METHANOL

Database IDs

• CAS Number: 639517-86-5

CALCULATED PROPERTIES

• Acid pKa: 13.900717
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.574938
• LogD (pH = 7.4): 2.574975
• Log P: 2.5749757
• Molar Refractivity: 67.4665 cm^3
• Polarizability: 22.729624 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%