4,7-Dichloro-1,3-dioxo-1,3-dihydroisobenzofuran-5-carboxylic acid - ≥95% , CAS No.81742-10-1

CAS: 81742-10-1 Cat. No.: D590249 Molecular Weight: 261.02 EC Number: 862-993-4

GRADE & PURITY ≥95%

Synonyms

3,6-dichlorotrimelliticanhydride | DTXSID50579115 | 4,7-dichloro-1,3-dioxo-1,3-dihydroisobenzofuran-5-carboxylic acid | A897883 | 4,7-DICHLORO-1,3-DIOXO-2-BENZOFURAN-5-CARBOXYLIC ACID | 5-Isobenzofurancarboxylic acid, 4,7-dichloro-1,3-dihydro-1,3-dioxo- |

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

3, 6-dichlorotrimelliticanhydride | DTXSID50579115 | 4, 7-dichloro-1, 3-dioxo-1, 3-dihydroisobenzofuran-5-carboxylic acid | A897883 | 4, 7-DICHLORO-1, 3-DIOXO-2-BENZOFURAN-5-CARBOXYLIC ACID | 5-Isobenzofurancarboxylic acid, 4, 7-dichloro-1, 3-dihydro-1, 3-dioxo- |

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(C(=C2C(=C1Cl)C(=O)OC2=O)Cl)C(=O)O
• IUPAC Name: 4,7-dichloro-1,3-dioxo-2-benzofuran-5-carboxylic acid
• InChIKey: OCUQMPDZMXSVFG-UHFFFAOYSA-N
• INCHI: 1S/C9H2Cl2O5/c10-3-1-2(7(12)13)6(11)5-4(3)8(14)16-9(5)15/h1H,(H,12,13)
• Isomeric SMILES: C1=C(C(=C2C(=C1Cl)C(=O)OC2=O)Cl)C(=O)O
• Alternate CAS: 81742-10-1
• Molecular Weight: 261.02
• Reaxy-Rn: 15884759
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15884759&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzofurans
      • Subclass Benzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzofurans
• Subclass: Benzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Phthalic anhydrides
• Alternative Parents: Dichlorobenzoic acids Isobenzofuranones Halobenzoic acids 3-halobenzoic acids 2-halobenzoic acids 1-carboxy-2-haloaromatic compounds Aryl chlorides Vinylogous halides Carboxylic acid anhydrides Oxacyclic compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,5-dichlorobenzoic acid - Phthalic_anhydride - Phthalic anhydride - 2-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid - Isobenzofuranone - Isocoumaran - 1-carboxy-2-haloaromatic compound - Benzenoid - Aryl halide - Aryl chloride - Carboxylic acid anhydride - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Organic oxide - Organooxygen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalic anhydrides. These are compounds containing a phthalic anhydride moiety (or a derivative thereof), which consists of a benzene fused to a furan-1,3-dione.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Light & Moisture sensitive
• Molecular Weight: 261.010 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 259.928 Da
• Monoisotopic Mass: 259.928 Da
• Topological Polar Surface Area: 80.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 369.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1