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

• ChemBase ID: 242992
• Molecular Formular: C8H6ClNO2
• Molecular Mass: 183.59174
• Monoisotopic Mass: 183.00870612
• SMILES: c1(c(cno1)CCl)c1occc1
• Canonical SMILES: ClCc1cnoc1c1ccco1
• InChI: InChI=1S/C8H6ClNO2/c9-4-6-5-10-12-8(6)7-2-1-3-11-7/h1-3,5H,4H2
• InChIKey: VTGAINCDPMLXTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22578567
• PubChem SID: 164298902
• PubChem CID: 71757138

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5525062
• LogD (pH = 7.4): 1.5525064
• Log P: 1.5525064
• Molar Refractivity: 44.7715 cm^3
• Polarizability: 17.830858 Å^3
• Polar Surface Area: 39.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.867

Product Information

• Purity: 95%