4,5-dimethyl-1,3-thiazole

• ChemBase ID: 8473
• Molecular Formular: C5H7NS
• Molecular Mass: 113.18078
• Monoisotopic Mass: 113.02992023
• SMILES: c1(c(ncs1)C)C
• Canonical SMILES: Cc1scnc1C
• InChI: InChI=1S/C5H7NS/c1-4-5(2)7-3-6-4/h3H,1-2H3
• InChIKey: UWSONZCNXUSTKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl-1,3-thiazole
• IUPAC Traditional name: thiazole, 4,5-dimethyl-
• Synonyms: 4,5-Dimethylthiazole; 4,5-dimethyl-1,3-thiazole; 4,5-Dimethylthiazole; 4,5-二甲基噻唑

Database IDs

• CAS Number: 3581-91-7
• EC Number: 222-703-3
• MDL Number: MFCD00005336
• Beilstein Number: 105694
• PubChem SID: 24853109; 160971780; 24901601
• PubChem CID: 62510
• FEMA ID: 3274
• Council of Europe Number: 11606
• Flavis Number: 15.017

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.407115
• LogD (pH = 7.4): 1.4092423
• Log P: 1.4092696
• Molar Refractivity: 30.9142 cm^3
• Polarizability: 11.627906 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 157-158°C; 158 °C/742 mmHg(lit.); 158°C/742mm
• Flash Point: 123.8 °F; 51 °C; 51°C(123°F)
• Density: 1.07 g/mL at 25 °C(lit.); 1.070
• Refractive Index: 1.5210; n20/D 1.521(lit.)
• Hydrophobicity(logP): 1.434
• Organoleptic: meaty; nutty

Safety Information

• Storage Warning: IRRITANT
• RTECS: XJ4380000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-22; 10-22-37/38-41
• Safety Statements: 16-26-39; 16-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H315-H318-H335; H301-H226
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A; P261-P280-P305 + P351 + P338
• RID/ADR: UN 1993 3/PG 3

Product Information

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

DETAILS

Sigma Aldrich - W327409

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

Sigma Aldrich - 219177

Packaging
5 g in glass bottle