(2-phenyl-1,3-thiazol-4-yl)methanol

• ChemBase ID: 80678
• Molecular Formular: C10H9NOS
• Molecular Mass: 191.24956
• Monoisotopic Mass: 191.04048491
• SMILES: n1c(c2ccccc2)scc1CO
• Canonical SMILES: OCc1csc(n1)c1ccccc1
• InChI: InChI=1S/C10H9NOS/c12-6-9-7-13-10(11-9)8-4-2-1-3-5-8/h1-5,7,12H,6H2
• InChIKey: HNFDKPSDOQRBBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-phenyl-1,3-thiazol-4-yl)methanol
• IUPAC Traditional name: (2-phenyl-1,3-thiazol-4-yl)methanol
• Synonyms: (2-phenyl-1,3-thiazol-4-yl)methanol; (2-Phenyl-1,3-thiazol-4-yl)methanol; 4-(Hydroxymethyl)-2-phenyl-1,3-thiazole

Database IDs

• CAS Number: 23780-13-4
• MDL Number: MFCD02682017
• PubChem SID: 162067798
• PubChem CID: 2776473

CALCULATED PROPERTIES

• Acid pKa: 13.912948
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9708698
• LogD (pH = 7.4): 1.9709301
• Log P: 1.9709309
• Molar Refractivity: 62.6617 cm^3
• Polarizability: 20.83225 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-70°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%; 98%