1,3-thiazol-4-ylmethanol

• ChemBase ID: 64129
• Molecular Formular: C4H5NOS
• Molecular Mass: 115.1536
• Monoisotopic Mass: 115.00918479
• SMILES: n1c(csc1)CO
• Canonical SMILES: OCc1cscn1
• InChI: InChI=1S/C4H5NOS/c6-1-4-2-7-3-5-4/h2-3,6H,1H2
• InChIKey: WQVOUANKVCYEIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazol-4-ylmethanol; (1,3-thiazol-4-yl)methanol
• IUPAC Traditional name: 1,3-thiazol-4-ylmethanol
• Synonyms: 4-(Hydroxymethyl)thiazole; 1,3-Thiazol-4-ylmethanol; 4-(Hydroxymethyl)-1,3-thiazole 95%; THIAZOLE-4-METHANOL

Database IDs

• CAS Number: 7036-04-6; 7036/4/6
• MDL Number: MFCD04115728
• PubChem SID: 162029868
• PubChem CID: 2763215

CALCULATED PROPERTIES

• Acid pKa: 13.886702
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.053920362
• LogD (pH = 7.4): -0.053840443
• Log P: -0.05383928
• Molar Refractivity: 27.5601 cm^3
• Polarizability: 10.623641 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85-90°C/0.5mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%