1,3-thiazole

• ChemBase ID: 6414
• Molecular Formular: C3H3NS
• Molecular Mass: 85.12762
• Monoisotopic Mass: 84.9986201
• SMILES: c1ncsc1
• Canonical SMILES: c1nccs1
• InChI: InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H
• InChIKey: FZWLAAWBMGSTSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazole
• IUPAC Traditional name: thiazole
• Synonyms: Thiazole; Thiazole; 1,3-thiazole; 噻唑

Database IDs

• CAS Number: 288-47-1
• EC Number: 206-021-3
• MDL Number: MFCD00005315
• Beilstein Number: 103852
• Merck Index: 149307
• PubChem SID: 160969721; 24889087; 24901810; 24849155
• PubChem CID: 9256
• CHEBI ID: 43732
• CHEMBL: 15605
• Chemspider ID: 8899
• FEMA ID: 3615
• Unique Ingredient Identifier: 320RCW8PEF
• Wikipedia Title: Thiazole
• Council of Europe Number: 11642
• Flavis Number: 15.028

CALCULATED PROPERTIES

• Log P: 0.6320386
• Molar Refractivity: 21.2664 cm^3
• Polarizability: 8.1241255 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.63187355
• LogD (pH = 7.4): 0.6320365

PROPERTIES

Physical Property

• Melting Point: -33°C
• Boiling Point: 116-118 °C; 117-118 °C(lit.); 117-118°C; 117-118°C
• Flash Point: 22°C(71°F); 26 °C; 78.8 °F
• Density: 1.2 g/mL at 25 °C(lit.); 1.200
• Refractive Index: 1.5390; n20/D 1.538; n20/D 1.538(lit.)
• Hydrophobicity(logP): 0.486
• pKa: 2.5 (of conjugate acid)
• Organoleptic: nutty

Safety Information

• Storage Warning: Air & Light Sensitive; FLAMMABLE
• RTECS: XJ1290000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; II
• Risk Statements: 10-22-36; 10-22-37/38-41
• Safety Statements: 16-23-26-36; 16-26-39
• TSCA Listed: true; 是
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H319; H226-H302-H315-H318-H335
• GHS Precautionary statements: P210-P261-P280F-P305+P351+P338; P261-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
• RID/ADR: UN 1993 3/PG 3

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98.0% (GC); ≥99%; 95%; 98%; 99%
• Grade: Halal; Kosher; NI; purum
• Empirical Formula (Hill Notation): C3H3NS

DETAILS

MP Biomedicals - 05212713

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W361518

Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle

Sigma Aldrich - 151645

Packaging
1, 5 g in glass bottle
Application
Naturally occurring compound in sesame seed oil1,2 and chicken.3,4

REFERENCES

• For an example of 2-lithiation, see: J. Med. Chem., 37, 3492 (1994). For other uses of 2-lithiothiazole, see 2-Bromothiazole, A14838.