5-methyl-1,3-thiazole

• ChemBase ID: 153067
• Molecular Formular: C4H5NS
• Molecular Mass: 99.1542
• Monoisotopic Mass: 99.01427017
• SMILES: Cc1cncs1
• Canonical SMILES: Cc1cncs1
• InChI: InChI=1S/C4H5NS/c1-4-2-5-3-6-4/h2-3H,1H3
• InChIKey: RLYUNPNLXMSXAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,3-thiazole
• IUPAC Traditional name: 5-methyl-1,3-thiazole
• Synonyms: 5-Methylthiazole; 5-Methylthiazole; 5-甲基噻唑

Database IDs

• CAS Number: 3581-89-3
• EC Number: 000-000-0
• MDL Number: MFCD00005335
• Beilstein Number: 104674
• PubChem SID: 24858270; 162247207; 24885909
• PubChem CID: 137980

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.277208
• LogD (pH = 7.4): 1.2778906
• Log P: 1.2778994
• Molar Refractivity: 26.3227 cm^3
• Polarizability: 9.876214 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 141-142 °C/745 mmHg(lit.); 141-142°C
• Flash Point: 107.6 °F; 42 °C; 42°C(107°F)
• Density: 1.12 g/mL at 25 °C(lit.); 1.120
• Refractive Index: 1.5280; n20/D 1.528; n20/D 1.528(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; 10-36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-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% (GC); 97%
• Grade: technical
• Empirical Formula (Hill Notation): C4H5NS

DETAILS

Sigma Aldrich - 302740

Packaging
1, 5 g in glass bottle