2-ethyl-4,5-dimethyl-1,3-thiazole

• ChemBase ID: 144678
• Molecular Formular: C7H11NS
• Molecular Mass: 141.23394
• Monoisotopic Mass: 141.06122036
• SMILES: CCc1nc(c(s1)C)C
• Canonical SMILES: CCc1sc(c(n1)C)C
• InChI: InChI=1S/C7H11NS/c1-4-7-8-5(2)6(3)9-7/h4H2,1-3H3
• InChIKey: BVOKJOZBJOWZNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4,5-dimethyl-1,3-thiazole
• IUPAC Traditional name: 2-ethyl-4,5-dimethyl-1,3-thiazole
• Synonyms: 2-Ethyl-4,5-dimethylthiazole; 2-Ethyl-4,5-dimethylthiazole; 2-乙基-4,5-二甲基噻唑

Database IDs

• CAS Number: 873-64-3
• MDL Number: MFCD00053125
• PubChem SID: 162238890; 24879574
• PubChem CID: 522877

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.223187
• LogD (pH = 7.4): 2.2327468
• Log P: 2.23287
• Molar Refractivity: 39.9818 cm^3
• Polarizability: 15.2211075 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 179-180 °C(lit.)
• Flash Point: 163.4 °F; 73 °C
• Density: 0.996 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5060(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C7H11NS

DETAILS

Sigma Aldrich - 556718

Packaging
5 g in glass bottle