4,5-Dichlorophthalic anhydride

• CAS: 942-06-3
• Catalog Number: ACM942063
• Category: Polymer/Macromolecule
• Molecular Weight: 217.01
• Molecular Formula: C₈H₂Cl₂O₃
• Synonyms: AKOS 92355;5,6-DICHLORO-1,3-DIHYDROISOBENZOFURAN-1,3-DIONE;4,5-DICHLOROPHTHALIC ANHYDRIDE;5,6-Dichloro-2-benzofuran-1,3-dione;4,5-DICHLOROPHTHALIC ANHYDRIDE 98+%;5,6-Dichloroisobenzofuran-1,3(1H,3H)-dione;4,5-Dichlorophalicanhydride;5,6-Dichloroisobenzofu
• IUPAC Name: 5,6-dichloro-2-benzofuran-1,3-dione
• Canonical SMILES: C1=C2C(=CC(=C1Cl)Cl)C(=O)OC2=O
• InChI Key: ULSOWUBMELTORB-UHFFFAOYSA-N
• Boiling Point: 313ºC at 760mmHg
• Melting Point: 185-187ºC(lit.)
• Flash Point: 144.8ºC
• Density: 1.715g/cm³
• Appearance: Light grey to pale blue powder
• EC Number: 213-386-2
• Exact Mass: 215.93800
• Hazard Statements: Xi: Irritant
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Safety Description: 26-37/39
• WGK Germany: 3

Custom Q&A

What is the molecular formula of 4,5-dichlorophthalic anhydride?

The molecular formula is C8H2Cl2O3.

What is the molecular weight of 4,5-dichlorophthalic anhydride?

The molecular weight is 217.00 g/mol.

What is the IUPAC name of 4,5-dichlorophthalic anhydride?

The IUPAC name is 5,6-dichloro-2-benzofuran-1,3-dione.

What is the Canonical SMILES of 4,5-dichlorophthalic anhydride?

The Canonical SMILES is C1=C2C(=CC(=C1Cl)Cl)C(=O)OC2=O.

What is the CAS number of 4,5-dichlorophthalic anhydride?

The CAS number is 942-06-3.

What is the XLogP3-AA value of 4,5-dichlorophthalic anhydride?

The XLogP3-AA value is 2.5.

How many hydrogen bond donor counts does 4,5-dichlorophthalic anhydride have?

It has 0 hydrogen bond donor counts.

How many hydrogen bond acceptor counts does 4,5-dichlorophthalic anhydride have?

It has 3 hydrogen bond acceptor counts.

How many rotatable bond counts does 4,5-dichlorophthalic anhydride have?

It has 0 rotatable bond counts.

Is 4,5-dichlorophthalic anhydride a canonicalized compound?

Yes, it is a canonicalized compound.

Synthetic Use

Upstream Synthesis Route 1

• 85-44-9

• 118-45-6
• 117-21-5
• 942-06-3
• 51971-64-3

Reference: [1] Journal of Organic Chemistry, 1983, vol. 48, # 15, p. 2465 - 2468
[2] Journal of Organic Chemistry, 1983, vol. 48, # 15, p. 2465 - 2468
[3] Journal of Organic Chemistry, 1983, vol. 48, # 15, p. 2465 - 2468

Upstream Synthesis Route 2

• 85-44-9
• 7664-93-9
• 7553-56-2
• 7782-50-5

• 942-06-3
• 4466-59-5
• 56962-07-3

Reference: [1] Chemische Berichte, 1909, vol. 42, p. 3533

Upstream Synthesis Route 3

• 56962-08-4

• 942-06-3

Reference: [1]Bioorganic and Medicinal Chemistry,2016,vol. 24,p. 1469 - 1479

Downstream Synthesis Route 1

• 942-06-3

• 18959-30-3

Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 11, p. 3045 - 3049[2] Angew. Chem., 2017, vol. 129, p. 3091 - 3095,5
[3] Synthetic Communications, 1992, vol. 22, # 21, p. 3067 - 3074

Downstream Synthesis Route 2

• 942-06-3
• 108-90-7

• 33184-33-7

Reference: [1]Bioorganic and Medicinal Chemistry Letters,2011,vol. 21,p. 5916 - 5919
[2]Journal of the Chemical Society,1932,p. 83,85
[3]Current Medicinal Chemistry,2012,vol. 19,p. 613 - 624

Downstream Synthesis Route 3

• 942-06-3

• 3682-31-3

Reference: [1]Patent: WO2016/123796,2016,A1 .Location in patent: Page/Page column 36

* For details of the synthesis route, please refer to the original source to ensure accuracy.