1,3-thiazol-2-ylmethanol

• ChemBase ID: 64364
• Molecular Formular: C4H5NOS
• Molecular Mass: 115.1536
• Monoisotopic Mass: 115.00918479
• SMILES: n1c(scc1)CO
• Canonical SMILES: OCc1nccs1
• InChI: InChI=1S/C4H5NOS/c6-3-4-5-1-2-7-4/h1-2,6H,3H2
• InChIKey: JNHDLNXNYPLBMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazol-2-ylmethanol
• IUPAC Traditional name: 1,3-thiazol-2-ylmethanol
• Synonyms: 1,3-thiazol-2-ylmethanol; Thiazol-2-yl-methanol; 2-(Hydroxymethyl)thiazole; (1,3-Thiazol-2-yl)methanol; 2-(Hydroxymethyl)-1,3-thiazole 97%

Database IDs

• CAS Number: 14542-12-2
• MDL Number: MFCD06200855
• PubChem SID: 162030103
• PubChem CID: 2795213

CALCULATED PROPERTIES

• Acid pKa: 13.548539
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.062255036
• LogD (pH = 7.4): -0.062146418
• Log P: -0.06214472
• Molar Refractivity: 27.4093 cm^3
• Polarizability: 10.627048 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-64°C; 67 - 69°C
• Hydrophobicity(logP): -0.552

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 96%; 97%