5-ethenyl-4-methyl-1,3-thiazole

• ChemBase ID: 52778
• Molecular Formular: C6H7NS
• Molecular Mass: 125.19148
• Monoisotopic Mass: 125.02992023
• SMILES: n1c(c(sc1)C=C)C
• Canonical SMILES: Cc1ncsc1C=C
• InChI: InChI=1S/C6H7NS/c1-3-6-5(2)7-4-8-6/h3-4H,1H2,2H3
• InChIKey: QUAMMXIRDIIGDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethenyl-4-methyl-1,3-thiazole
• IUPAC Traditional name: thiazole, 5-ethenyl-4-methyl-
• Synonyms: 4-Methyl-5-vinylthiazole; 4-Methyl-5-vinylthiazole; Vinylsulfurol; 4-甲基-5-乙烯基噻唑

Database IDs

• CAS Number: 1759-28-0
• EC Number: 217-160-4
• MDL Number: MFCD00005337
• Beilstein Number: 107867
• PubChem SID: 24901633; 162057541; 24854527
• PubChem CID: 15654
• FEMA ID: 3313
• Council of Europe Number: 11633
• Flavis Number: 15.018

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6318692
• LogD (pH = 7.4): 1.6325417
• Log P: 1.6325502
• Molar Refractivity: 35.3283 cm^3
• Polarizability: 13.373176 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -15 °C(lit.); -15°C
• Boiling Point: 67-68°C/11mm; 78-80 °C/25 mmHg(lit.)
• Flash Point: 159.8 °F; 70°C(158°F); 71 °C
• Density: 1.093 g/mL at 25 °C(lit.); 1.095
• Refractive Index: 1.5680; n20/D 1.568(lit.)
• Organoleptic: chocolate; nutty

Safety Information

• Storage Warning: IRRITANT
• RTECS: XJ5104000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H302-H315-H319-H335-H227
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; 95%; 98+%; 99%
• Grade: Halal; Kosher; NI
• Empirical Formula (Hill Notation): C6H7NS

DETAILS

Sigma Aldrich - 242004

Packaging
5 g in glass bottle

Sigma Aldrich - W331309

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