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

• ChemBase ID: 245726
• Molecular Formular: C10H9NOS
• Molecular Mass: 191.24956
• Monoisotopic Mass: 191.04048491
• SMILES: c1(nccs1)C(c1ccccc1)O
• Canonical SMILES: OC(c1nccs1)c1ccccc1
• InChI: InChI=1S/C10H9NOS/c12-9(10-11-6-7-13-10)8-4-2-1-3-5-8/h1-7,9,12H
• InChIKey: XHPLEXYGTGYCCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl(1,3-thiazol-2-yl)methanol
• IUPAC Traditional name: phenyl(1,3-thiazol-2-yl)methanol
• Synonyms: phenyl(1,3-thiazol-2-yl)methanol

Database IDs

• MDL Number: MFCD03211618
• PubChem SID: 164301636
• PubChem CID: 605604

CALCULATED PROPERTIES

• Acid pKa: 12.5320215
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.87421
• LogD (pH = 7.4): 1.8742806
• Log P: 1.8742847
• Molar Refractivity: 51.7672 cm^3
• Polarizability: 20.151438 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 0.796

Product Information

• Purity: 95%