(diphenyl-1,3-thiazol-5-yl)methanol

• ChemBase ID: 92937
• Molecular Formular: C16H13NOS
• Molecular Mass: 267.34552
• Monoisotopic Mass: 267.07178504
• SMILES: n1c(c2ccccc2)sc(c1c1ccccc1)CO
• Canonical SMILES: OCc1sc(nc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H13NOS/c18-11-14-15(12-7-3-1-4-8-12)17-16(19-14)13-9-5-2-6-10-13/h1-10,18H,11H2
• InChIKey: IVIJHUHOSCRMNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (diphenyl-1,3-thiazol-5-yl)methanol
• IUPAC Traditional name: (diphenyl-1,3-thiazol-5-yl)methanol
• Synonyms: (2,4-diphenyl-1,3-thiazol-5-yl)methanol; (2,4-Diphenyl-1,3-thiazol-5-yl)methanol 97%

Database IDs

• CAS Number: 864068-86-0
• MDL Number: MFCD08060522
• PubChem SID: 162079635
• PubChem CID: 7537555

CALCULATED PROPERTIES

• Acid pKa: 14.430223
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0549564
• LogD (pH = 7.4): 4.054974
• Log P: 4.054974
• Molar Refractivity: 87.7322 cm^3
• Polarizability: 31.852537 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124.5-125.5°C

Product Information

• Purity: 97%