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

• ChemBase ID: 8371
• Molecular Formular: C5H5NOS
• Molecular Mass: 127.1643
• Monoisotopic Mass: 127.00918479
• SMILES: c1(nccs1)C(=O)C
• Canonical SMILES: CC(=O)c1nccs1
• InChI: InChI=1S/C5H5NOS/c1-4(7)5-6-2-3-8-5/h2-3H,1H3
• InChIKey: MOMFXATYAINJML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-thiazol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(1,3-thiazol-2-yl)ethanone
• Synonyms: 2-Acetylthiazole; 3,3'-DICARBOXYDIPHENYLMETHANE; 2-Acetyl-1,3-thiazole 98%; 1-(1,3-thiazol-2-yl)ethan-1-one; Methyl 2-thiazolyl ketone; 2-Acetylthiazole; 2-乙酰基噻唑

Database IDs

• CAS Number: 24295-03-2
• EC Number: 246-134-5
• MDL Number: MFCD00005324
• Beilstein Number: 109803
• PubChem SID: 24901646; 24845176; 160971678; 24857338
• PubChem CID: 520108
• FEMA ID: 3328
• Council of Europe Number: 4041
• Flavis Number: 15.02

CALCULATED PROPERTIES

• Acid pKa: 13.812498
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.56722575
• LogD (pH = 7.4): 0.56723076
• Log P: 0.567231
• Molar Refractivity: 31.1464 cm^3
• Polarizability: 11.913027 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 89-91 °C/12 mmHg(lit.); 89-91°C; 89-91°C/12mm; 89-91°C/12mm
• Flash Point: 172.4 °F; 78 °C; 78°C; 78°C(172°F)
• Density: 1.227; 1.227 g/mL at 25 °C(lit.)
• Refractive Index: 1.5480; n20/D 1.548; n20/D 1.548(lit.)
• Hydrophobicity(logP): 0.672
• Organoleptic: chocolate; hazelnut; meaty; fruity

Safety Information

• Storage Warning: Harmful; STENCH
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 22-36-43
• Safety Statements: 26-36/37; 36
• TSCA Listed: true; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H227; H302-H317-H319
• GHS Precautionary statements: P280F; P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98.0% (GC); ≥99%; 95%; 97%; 98%; 99%
• Grade: FG; Halal; Kosher; NI; purum
• Empirical Formula (Hill Notation): C5H5NOS

DETAILS

MP Biomedicals - 05201097

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W332801

Packaging
Packaged in glass bottles

Sigma Aldrich - 288411

Packaging
1, 5 g in glass bottle
Application
Useful for preparation of triazolothiazoles,1 chiral alcohols,2 and in aldol condensation reactions.3

Sigma Aldrich - 01470

Other Notes
α-Hydroxypropanal β-anion equivalent1