2-methyl-4-(thiophen-2-yl)-1,3-thiazole

• ChemBase ID: 78613
• Molecular Formular: C8H7NS2
• Molecular Mass: 181.27788
• Monoisotopic Mass: 181.00199123
• SMILES: n1c(C)scc1c1cccs1
• Canonical SMILES: Cc1scc(n1)c1cccs1
• InChI: InChI=1S/C8H7NS2/c1-6-9-7(5-11-6)8-3-2-4-10-8/h2-5H,1H3
• InChIKey: HILMKDNBZMYHDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(thiophen-2-yl)-1,3-thiazole
• IUPAC Traditional name: 2-methyl-4-(thiophen-2-yl)-1,3-thiazole
• Synonyms: 2-methyl-4-(2-thienyl)-1,3-thiazole; 2-Methyl-4-(2-thienyl)thiazole

Database IDs

• CAS Number: 21036-67-9
• MDL Number: MFCD01116539
• PubChem SID: 162043376
• PubChem CID: 735733

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5650833
• LogD (pH = 7.4): 2.565324
• Log P: 2.5653272
• Molar Refractivity: 47.3612 cm^3
• Polarizability: 19.47435 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-63°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 90%; 97%