2,4-dimethyl-1,3-thiazole

• ChemBase ID: 8472
• Molecular Formular: C5H7NS
• Molecular Mass: 113.18078
• Monoisotopic Mass: 113.02992023
• SMILES: c1(C)nc(sc1)C
• Canonical SMILES: Cc1scc(n1)C
• InChI: InChI=1S/C5H7NS/c1-4-3-7-5(2)6-4/h3H,1-2H3
• InChIKey: OBSLLHNATPQFMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-1,3-thiazole
• IUPAC Traditional name: 2,4-dimethylthiazole
• Synonyms: 2,4-Dimethylthiazole; 2,4-Dimethylthiazole; 2,4-二甲基噻唑

Database IDs

• CAS Number: 541-58-2
• EC Number: 208-786-9
• MDL Number: MFCD00014509
• Beilstein Number: 106414
• PubChem SID: 160971779; 24902013
• PubChem CID: 10934
• Flavis Number: 15.062

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.8828269
• LogD (pH = 7.4): 0.8864274
• Log P: 0.8864735
• Molar Refractivity: 30.2986 cm^3
• Polarizability: 11.626567 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Slightly soluble in water
• Boiling Point: 144-146 °C/719 mmHg(lit.); 145-147°C; 145-147°C
• Flash Point: 109.4 °F; 42°C(107°F); 43 °C
• Density: 1.056 g/mL at 25 °C(lit.); 1.057
• Refractive Index: 1.5090; 1.5091; n20/D 1.509(lit.)
• Organoleptic: meaty; coffee

Safety Information

• Storage Warning: IRRITANT
• RTECS: XJ4375000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38; R:36/37/38
• Safety Statements: 16-26-36; 26-36/37; S:20-25-26-37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-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

Product Information

• Purity: ≥95%; 97%; 98%; 99%
• Grade: NI
• Empirical Formula (Hill Notation): C5H7NS

DETAILS

MP Biomedicals - 05208765

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W503401

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

REFERENCES

• Undergoes lithiation at the 2-methyl group. For use in a synthesis of aldehydes, see: Tetrahedron Lett., 4709 (1971).