2-(2-methyl-1,3-thiazol-4-yl)ethan-1-ol

• ChemBase ID: 78600
• Molecular Formular: C6H9NOS
• Molecular Mass: 143.20676
• Monoisotopic Mass: 143.04048491
• SMILES: n1c(scc1CCO)C
• Canonical SMILES: Cc1nc(cs1)CCO
• InChI: InChI=1S/C6H9NOS/c1-5-7-6(2-3-8)4-9-5/h4,8H,2-3H2,1H3
• InChIKey: REKVZAFNJAMAQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1,3-thiazol-4-yl)ethan-1-ol
• IUPAC Traditional name: 2-(2-methyl-1,3-thiazol-4-yl)ethanol
• Synonyms: 2-(2-methyl-1,3-thiazol-4-yl)ethanol; 2-(2-Methyl-1,3-thiazol-4-yl)ethanol; 2-(2-Methyl-1,3-thiazol-4-yl)ethan-1-ol; 4-(Hydroxyethyl)-2-methyl-1,3-thiazole 97+%

Database IDs

• CAS Number: 121357-04-8
• MDL Number: MFCD08741434
• PubChem SID: 162043363
• PubChem CID: 19876739

CALCULATED PROPERTIES

• Acid pKa: 15.607089
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.30367717
• LogD (pH = 7.4): 0.30620584
• Log P: 0.30623817
• Molar Refractivity: 36.7002 cm^3
• Polarizability: 14.118183 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 132°C/0.5mm

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Keep Cold

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H9NOS

DETAILS

Sigma Aldrich - CBR00398

Other Notes
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Legal Information
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