methyl 5-(3,5-dichlorophenoxy)furan-2-carboxylate

• ChemBase ID: 82261
• Molecular Formular: C12H8Cl2O4
• Molecular Mass: 287.09552
• Monoisotopic Mass: 285.9799641
• SMILES: o1c(ccc1C(=O)OC)Oc1cc(cc(c1)Cl)Cl
• Canonical SMILES: COC(=O)c1ccc(o1)Oc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C12H8Cl2O4/c1-16-12(15)10-2-3-11(18-10)17-9-5-7(13)4-8(14)6-9/h2-6H,1H3
• InChIKey: NPBMLPOXMSWIBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(3,5-dichlorophenoxy)furan-2-carboxylate
• IUPAC Traditional name: methyl 5-(3,5-dichlorophenoxy)furan-2-carboxylate
• Synonyms: methyl 5-(3,5-dichlorophenoxy)-2-furoate

Database IDs

• CAS Number: 306935-18-2
• MDL Number: MFCD00219587
• PubChem SID: 162069380
• PubChem CID: 2778293

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.834637
• LogD (pH = 7.4): 3.834637
• Log P: 3.834637
• Molar Refractivity: 65.5779 cm^3
• Polarizability: 25.851559 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%