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

• ChemBase ID: 142650
• Molecular Formular: C6H7NOS
• Molecular Mass: 141.19088
• Monoisotopic Mass: 141.02483485
• SMILES: Cc1csc(n1)C(=O)C
• Canonical SMILES: Cc1csc(n1)C(=O)C
• InChI: InChI=1S/C6H7NOS/c1-4-3-9-6(7-4)5(2)8/h3H,1-2H3
• InChIKey: QPUIPSFYQGKAFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-1,3-thiazol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-methyl-1,3-thiazol-2-yl)ethanone
• Synonyms: 1-(4-Methylthiazol-2-yl)ethanone; 2-Acetyl-4-methylthiazole; 2-ACETYL-4-METHYLTHIAZOLE; 1-(4-甲基噻唑-2-基)乙酮; 2-乙酰基-4-甲基噻唑

Database IDs

• CAS Number: 233665-91-3; 7533-07-5
• MDL Number: MFCD07369793
• PubChem SID: 162236876; 24884150
• PubChem CID: 5324797

CALCULATED PROPERTIES

• Acid pKa: 13.846175
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.69859713
• LogD (pH = 7.4): 0.69860095
• Log P: 0.6986012
• Molar Refractivity: 35.7379 cm^3
• Polarizability: 13.658172 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-38 °C(lit.)
• Flash Point: 194 °F; 90 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H7NOS

DETAILS

Sigma Aldrich - 656313

Packaging
1, 5 g in glass bottle