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

• ChemBase ID: 101131
• Molecular Formular: C8H6ClNOS
• Molecular Mass: 199.65734
• Monoisotopic Mass: 198.9858625
• SMILES: c1(cc(no1)CCl)c1sccc1
• Canonical SMILES: ClCc1noc(c1)c1cccs1
• InChI: InChI=1S/C8H6ClNOS/c9-5-6-4-7(11-10-6)8-2-1-3-12-8/h1-4H,5H2
• InChIKey: RKWOCISPZAHSCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-5-(thiophen-2-yl)-1,2-oxazole
• IUPAC Traditional name: 3-(chloromethyl)-5-(thiophen-2-yl)-1,2-oxazole
• Synonyms: 3-(chloromethyl)-5-thien-2-ylisoxazole

Database IDs

• CAS Number: 863669-57-2
• MDL Number: MFCD07339176
• PubChem SID: 162087106
• PubChem CID: 7130599

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3508794
• LogD (pH = 7.4): 2.3508797
• Log P: 2.3508797
• Molar Refractivity: 48.7483 cm^3
• Polarizability: 19.614567 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32 - 34°C
• Hydrophobicity(logP): 2.69

Product Information

• Purity: 95%; 97%