4-(chloromethyl)-2-(thiophen-2-yl)-1,3-oxazole

• ChemBase ID: 115877
• Molecular Formular: C8H6ClNOS
• Molecular Mass: 199.65734
• Monoisotopic Mass: 198.9858625
• SMILES: n1c(occ1CCl)c1sccc1
• Canonical SMILES: ClCc1coc(n1)c1cccs1
• InChI: InChI=1S/C8H6ClNOS/c9-4-6-5-11-8(10-6)7-2-1-3-12-7/h1-3,5H,4H2
• InChIKey: UOMYYMAMKHZVSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-(thiophen-2-yl)-1,3-oxazole
• IUPAC Traditional name: 4-(chloromethyl)-2-(thiophen-2-yl)-1,3-oxazole
• Synonyms: 4-(chloromethyl)-2-(2-thienyl)-1,3-oxazole; 4-(chloromethyl)-2-thien-2-yl-1,3-oxazole

Database IDs

• CAS Number: 54679-74-2
• MDL Number: MFCD06359997
• PubChem SID: 162101383
• PubChem CID: 2529531

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3857694
• LogD (pH = 7.4): 2.3857694
• Log P: 2.3857694
• Molar Refractivity: 58.1036 cm^3
• Polarizability: 18.967161 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 57°C
• Partition Coefficient: 1.223
• Hydrophobicity(logP): 2.376

Product Information

• Purity: 95%