o-Phthalic anhydride - ACS , CAS No.85-44-9

CAS: 85-44-9 Cat. No.: P116468 Summenformel: C₈H₄O₃ Molekulargewicht: 148.12 Beilstein Registry Number: 118515 EG-Nummer: 201-607-5

GRADE & PURITY ACS

Synonyms

CHEBI:36605 | PHTHALIC ANHYDRIDE | Wiltrol P | 1,3-DIOXOPHTHALANE | Anidride ftalica | pthalic anhydride | RCRA waste number U190 | STL194302 | HSDB 4012 | Phthalic anhydride treated gelatin | Phthalic anhydride, ACS reagent, >=99% | Phthalic anhydride, a

Storage

Room temperature,Argon charged

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Specifications

Synonyme

CHEBI:36605 | PHTHALIC ANHYDRIDE | Wiltrol P | 1,3-DIOXOPHTHALANE | Anidride ftalica | pthalic anhydride | RCRA waste number U190 | STL194302 | HSDB 4012 | Phthalic anhydride treated gelatin | Phthalic anhydride, ACS reagent, >=99% | Phthalic anhydride, a

Spezifikationen & Reinheit

ACS

Storage

Room temperature,Argon charged

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Note

ACS

Namen und Kennungen

Pubchem Sid

504751177

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751177

Kanonisches Lächeln

C1=CC=C2C(=C1)C(=O)OC2=O

IUPAC Name

2-benzofuran-1,3-dione

InChIKey

LGRFSURHDFAFJT-UHFFFAOYSA-N

INCHI

1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H

Isomere SMILES

C1=CC=C2C(=C1)C(=O)OC2=O

WGK Deutschland

1

RTECS

TI3150000

UN-Nummer

2214

Verpackungsgruppe

III

Molekulargewicht

148.12

Beilstein

118515

Reaxy-Rn

118515

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=118515&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzofurans
• Subclass: Benzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Phthalic anhydrides
• Alternative Parents: Isobenzofuranones Dicarboxylic acids and derivatives Benzenoids Carboxylic acid anhydrides Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalic anhydride - Phthalic_anhydride - Isobenzofuranone - Isocoumaran - Benzenoid - Dicarboxylic acid or derivatives - Carboxylic acid anhydride - Oxacycle - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: 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: 2-benzofurans - cyclic dicarboxylic anhydride

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

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AR Tclin Androgen Receptor (11781 Activities)

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CXCL8 Tchem Interleukin-8 (642 Activities)

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Abcb1b P-glycoprotein 1 (174 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in water, carbon disulfide, ethanol, acetone and benzene. Slightly soluble in ethyl ether.
• Empfindlichkeit: Moisture sensitive.
• Flammpunkt (°F): 305.6 °F
• Flammpunkt (°C): 152 °C
• Siedepunkt (°C): 295°C
• Schmelzpunkt (°C): 130.8°C
• Molekulargewicht: 148.110 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 148.016 Da
• Monoisotopic Mass: 148.016 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 187.000
• 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