4-(chloromethyl)-5-(thiophen-2-yl)-1,2-oxazole

• ChemBase ID: 243328
• Molecular Formular: C8H6ClNOS
• Molecular Mass: 199.65734
• Monoisotopic Mass: 198.9858625
• SMILES: c1(c(cno1)CCl)c1sccc1
• Canonical SMILES: ClCc1cnoc1c1cccs1
• InChI: InChI=1S/C8H6ClNOS/c9-4-6-5-10-11-8(6)7-2-1-3-12-7/h1-3,5H,4H2
• InChIKey: BKQCXZXYOIAWGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-5-(thiophen-2-yl)-1,2-oxazole
• IUPAC Traditional name: 4-(chloromethyl)-5-(thiophen-2-yl)-1,2-oxazole
• Synonyms: 4-(chloromethyl)-5-(thiophen-2-yl)-1,2-oxazole

Database IDs

• MDL Number: MFCD22578646
• PubChem SID: 164299238
• PubChem CID: 71757224

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2694075
• LogD (pH = 7.4): 2.2694077
• Log P: 2.2694077
• Molar Refractivity: 49.2705 cm^3
• Polarizability: 19.61418 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.39

Product Information

• Purity: 95%