3-(4-chlorophenyl)-2,5-dihydrofuran-2,5-dione

• ChemBase ID: 40773
• Molecular Formular: C10H5ClO3
• Molecular Mass: 208.5979
• Monoisotopic Mass: 207.9927217
• SMILES: C1(=O)C(=CC(=O)O1)c1ccc(cc1)Cl
• Canonical SMILES: O=C1OC(=O)C=C1c1ccc(cc1)Cl
• InChI: InChI=1S/C10H5ClO3/c11-7-3-1-6(2-4-7)8-5-9(12)14-10(8)13/h1-5H
• InChIKey: BSZGHMTWYIUDFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-2,5-dihydrofuran-2,5-dione
• IUPAC Traditional name: 3-(4-chlorophenyl)furan-2,5-dione
• Synonyms: 3-(4-Chlorophenyl)-2,5-furandione

Database IDs

• CAS Number: 3152-15-6
• MDL Number: MFCD00974639
• PubChem SID: 162045536
• PubChem CID: 585997

CALCULATED PROPERTIES

• Log P: 2.8320568
• Molar Refractivity: 50.6585 cm^3
• Polarizability: 19.552536 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8320568
• LogD (pH = 7.4): 2.8320568

PROPERTIES

Physical Property

• Melting Point: 152 - 154 °C; 152-154°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%