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

• ChemBase ID: 241109
• Molecular Formular: C8H5Cl2NOS
• Molecular Mass: 234.1024
• Monoisotopic Mass: 232.94689015
• SMILES: c1(c2sc(cc2)Cl)c(cno1)CCl
• Canonical SMILES: ClCc1cnoc1c1ccc(s1)Cl
• InChI: InChI=1S/C8H5Cl2NOS/c9-3-5-4-11-12-8(5)6-1-2-7(10)13-6/h1-2,4H,3H2
• InChIKey: MOWXKEIRBCMEBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21190201
• PubChem SID: 164297019
• PubChem CID: 22221332

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.039448
• LogD (pH = 7.4): 3.0394485
• Log P: 3.0394485
• Molar Refractivity: 53.2352 cm^3
• Polarizability: 21.5967 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.114

Product Information

• Purity: 95%