2-methyl-4,5-dihydro-1,3-thiazole

• ChemBase ID: 139607
• Molecular Formular: C4H7NS
• Molecular Mass: 101.17008
• Monoisotopic Mass: 101.02992023
• SMILES: CC1=NCCS1
• Canonical SMILES: CC1=NCCS1
• InChI: InChI=1S/C4H7NS/c1-4-5-2-3-6-4/h2-3H2,1H3
• InChIKey: JUIQOABNSLTJSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4,5-dihydro-1,3-thiazole
• IUPAC Traditional name: 2-methyl-4,5-dihydro-1,3-thiazole
• Synonyms: 2-Methyl-2-thiazoline; 4,5-Dihydro-2-methylthiazole; 2-甲基-2-噻唑啉; 2-甲基噻唑啉

Database IDs

• CAS Number: 2346-00-1
• EC Number: 219-071-6
• MDL Number: MFCD00005314
• Beilstein Number: 104274
• PubChem SID: 24902077; 162233855; 24897243
• PubChem CID: 16867
• Flavis Number: 15.086

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.4488175E-4
• LogD (pH = 7.4): 0.47133288
• Log P: 0.48230505
• Molar Refractivity: 28.8965 cm^3
• Polarizability: 11.178851 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: colorless
• Melting Point: -101.0 °C(lit.); -101°C
• Boiling Point: 144.0-145.0 °C(lit.); 144-145 °F; 144-145°C
• Flash Point: 37 °C; 37°C(98°F); 98.6 °F
• Density: 1.067 g/mL at 25 °C; 1.067 g/mL at 25 °C(lit.); 1.072
• Refractive Index: 1.5200; n20/D 1.520(lit.)
• Organoleptic: musty; meaty; sulfurous

Safety Information

• RTECS: XJ4261470
• UN Number: 1993; UN1993
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• 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: 97%; 98%; 99%
• Empirical Formula (Hill Notation): C4H7NS

DETAILS

Sigma Aldrich - W518123

Packaging
1 sample in glass bottle

Sigma Aldrich - M83406

Application
Meyers reagent for aldehyde synthesis.
Packaging
25 g in glass bottle

REFERENCES

• Acetaldehyde anion synthon, by metallation at the methyl group. ɑ-Mono-, di- and trisubstituted aldehydes can be prepared by successive lithiation and alkylation steps. The anion also reacts, e.g.with carbonyl groups to give precursors of ?-hydroxy aldehydes. The thiazoline residue can be removed by reduction with Al amalgam and treatment with HgCl₂: J. Org. Chem., 40, 2021, 2025 (1975). Compare Thiazole, L09970, 2-Bromothiazole, A14838, and 2-(Trimethylsilyl)thiazole, B21903.