1-(4,5-dihydro-1,3-thiazol-2-yl)ethan-1-one

• ChemBase ID: 136058
• Molecular Formular: C5H7NOS
• Molecular Mass: 129.18018
• Monoisotopic Mass: 129.02483485
• SMILES: CC(=O)C1=NCCS1
• Canonical SMILES: CC(=O)C1=NCCS1
• InChI: InChI=1S/C5H7NOS/c1-4(7)5-6-2-3-8-5/h2-3H2,1H3
• InChIKey: FZOZFDAMVVEZSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,5-dihydro-1,3-thiazol-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4,5-dihydro-1,3-thiazol-2-yl)ethanone
• Synonyms: 2-Acetyl-2-thiazoline; 2-乙酰基-2-噻唑啉

Database IDs

• CAS Number: 29926-41-8
• MDL Number: MFCD00209496
• PubChem SID: 162230329; 24901891
• PubChem CID: 169110
• FEMA ID: 3817
• Council of Europe Number: 2335
• Flavis Number: 15.01

CALCULATED PROPERTIES

• Acid pKa: 18.38174
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0045347
• LogD (pH = 7.4): 1.004854
• Log P: 1.004858
• Molar Refractivity: 34.2425 cm^3
• Polarizability: 13.118751 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 26-30 °C(lit.)
• Flash Point: 197.6 °F; 92 °C
• Density: 1.17 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.527-1.533; n20/D 1.5305(lit.)
• Organoleptic: herbaceous; alliaceous (onion, garlic); green

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319
• GHS Precautionary statements: P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥96%
• Grade: FG; Kosher; NI
• Impurities: 1% acetic acid
• Empirical Formula (Hill Notation): C5H7NOS

DETAILS

Sigma Aldrich - W381705

Packaging
Packaged in glass bottles

Sigma Aldrich - W381718

Packaging
1 sample in glass bottle
5, 100, 500 g in glass bottle