3,4-difluorophthalic anhydride

C₈H₂F₂O₃ — CID 15106096

About 3,4-difluorophthalic anhydride

3,4-difluorophthalic anhydride (PubChem CID 15106096) has the molecular formula C₈H₂F₂O₃ and a molecular weight of 184.10 g/mol. Its IUPAC name is 4,5-difluoro-2-benzofuran-1,3-dione.

Molecular Properties

• Compound Name: 3,4-difluorophthalic anhydride
• PubChem CID: 15106096
• Molecular Formula: C₈H₂F₂O₃
• Molecular Weight: 184.10 g/mol
• Exact Mass: 184.00
• IUPAC Name: 4,5-difluoro-2-benzofuran-1,3-dione
• SMILES: O=C1OC(=O)c2c1ccc(F)c2F
• InChI: InChI=1S/C8H2F2O3/c9-4-2-1-3-5(6(4)10)8(12)13-7(3)11/h1-2H
• InChIKey: HOLXVIZWJDORKM-UHFFFAOYSA-N
• XLogP: 1.28
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	184.10
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4-difluorophthalic anhydride?

The IUPAC name of 3,4-difluorophthalic anhydride (CID 15106096) is 4,5-difluoro-2-benzofuran-1,3-dione.

What is the SMILES notation for 3,4-difluorophthalic anhydride?

The canonical SMILES for 3,4-difluorophthalic anhydride is O=C1OC(=O)c2c1ccc(F)c2F.

What is the InChIKey of 3,4-difluorophthalic anhydride?

The InChIKey is HOLXVIZWJDORKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F2O3/c9-4-2-1-3-5(6(4)10)8(12)13-7(3)11/h1-2H.

What are the key properties of 3,4-difluorophthalic anhydride?

3,4-difluorophthalic anhydride has a molecular weight of 184.10 g/mol, XLogP of 1.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-difluorophthalic anhydride is sourced from PubChem (CID 15106096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15106096 — identifiers, structure, computed properties (public domain)

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