5,6-difluoro-1,3-dihydro-2-benzofuran-1,3-dione

• ChemBase ID: 284062
• Molecular Formular: C8H2F2O3
• Molecular Mass: 184.0964864
• Monoisotopic Mass: 183.99720036
• SMILES: O1C(=O)c2c(C1=O)cc(c(c2)F)F
• Canonical SMILES: O=C1OC(=O)c2c1cc(F)c(c2)F
• InChI: InChI=1S/C8H2F2O3/c9-5-1-3-4(2-6(5)10)8(12)13-7(3)11/h1-2H
• InChIKey: UATBWQQFLABWKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-difluoro-1,3-dihydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: 5,6-difluoro-2-benzofuran-1,3-dione
• Synonyms: 5,6-difluoro-1,3-dihydro-2-benzofuran-1,3-dione; 5,6-Difluoroisobenzofuran-1,3-dione

Database IDs

• CAS Number: 18959-30-3
• MDL Number: MFCD08695033
• PubChem SID: 180669593
• PubChem CID: 639745

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7079875
• LogD (pH = 7.4): 1.7079875
• Log P: 1.7079875
• Molar Refractivity: 37.7978 cm^3
• Polarizability: 13.775917 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 1.916

Product Information

• Purity: 95%; 95+%; 98%