4-chloro-5-hydroxy-3-(4-methoxyphenoxy)-2,5-dihydrofuran-2-one

• ChemBase ID: 39900
• Molecular Formular: C11H9ClO5
• Molecular Mass: 256.63916
• Monoisotopic Mass: 256.01385107
• SMILES: C1(=C(C(OC1=O)O)Cl)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1=C(Cl)C(OC1=O)O
• InChI: InChI=1S/C11H9ClO5/c1-15-6-2-4-7(5-3-6)16-9-8(12)10(13)17-11(9)14/h2-5,10,13H,1H3
• InChIKey: CTJVVFCVKQHUJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-hydroxy-3-(4-methoxyphenoxy)-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 4-chloro-5-hydroxy-3-(4-methoxyphenoxy)-5H-furan-2-one
• Synonyms: 4-Chloro-5-hydroxy-3-(4-methoxyphenoxy)-2(5H)-furanone; 4-chloro-5-hydroxy-3(4-methoxyphenoxy)-2(5H)-furanone 95%

Database IDs

• CAS Number: 42190-28-3
• MDL Number: MFCD06659532
• PubChem SID: 161003207
• PubChem CID: 2763356

CALCULATED PROPERTIES

• Acid pKa: 10.625754
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5366751
• LogD (pH = 7.4): 1.5364203
• Log P: 1.5366783
• Molar Refractivity: 59.684 cm^3
• Polarizability: 23.291069 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 106 °C; 103-106°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%