[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methanol

• ChemBase ID: 40871
• Molecular Formular: C11H10ClNOS
• Molecular Mass: 239.7212
• Monoisotopic Mass: 239.01716263
• SMILES: n1c(sc(c1C)CO)c1ccc(cc1)Cl
• Canonical SMILES: OCc1sc(nc1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H10ClNOS/c1-7-10(6-14)15-11(13-7)8-2-4-9(12)5-3-8/h2-5,14H,6H2,1H3
• InChIKey: QUSDORIJKAETMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methanol
• IUPAC Traditional name: [2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methanol
• Synonyms: [2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methanol; [2-(4-Chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-methanol

Database IDs

• CAS Number: 317319-22-5
• MDL Number: MFCD03791195
• PubChem SID: 162045634
• PubChem CID: 2763692

CALCULATED PROPERTIES

• Acid pKa: 14.20306
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.757177
• LogD (pH = 7.4): 2.7573116
• Log P: 2.7573133
• Molar Refractivity: 72.3643 cm^3
• Polarizability: 24.469986 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148 °C; 146-148°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%