cis-1,2,3,6-Tetrahydrophthalic anhydride - ≥97% , CAS No.935-79-5

CAS: 935-79-5 Cat. No.: C123346 Molecular Weight: 152.15 Beilstein Registry Number: 82341 EC Number: 213-308-7

GRADE & PURITY ≥97%

Synonyms

cis-4-Cyclohexene-1,2-dicarboxylic anhydride | (3aR,7aS)-rel-3a,4,7,7a-tetrahydroisobenzofuran-1,3-dione | 1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-, (3aR,7aS)-rel- | cis-3a,4,7,7a-Tetrahydro-1,3-isobenzofurandione | cis-1,2,3,6-Tetrahydrophthalic anh

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

cis-4-Cyclohexene-1, 2-dicarboxylic anhydride | (3aR, 7aS)-rel-3a, 4, 7, 7a-tetrahydroisobenzofuran-1, 3-dione | 1, 3-Isobenzofurandione, 3a, 4, 7, 7a-tetrahydro-, (3aR, 7aS)-rel- | cis-3a, 4, 7, 7a-Tetrahydro-1, 3-isobenzofurandione | cis-1, 2, 3, 6-Tetrahydrophthalic anh

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504756402
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756402
• Canonical Smiles: [H][C@@]12CC=CC[C@]1([H])C(=O)OC2=O
• IUPAC Name: (3aS,7aR)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
• InChIKey: KMOUUZVZFBCRAM-OLQVQODUSA-N
• INCHI: 1S/C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-2,5-6H,3-4H2/t5-,6+
• Isomeric SMILES: C1C=CC[C@H]2[C@@H]1C(=O)OC2=O
• WGK Germany: 3
• RTECS: GW5775000
• Alternate CAS: 85-43-8
• Molecular Weight: 152.15
• Beilstein: 82341
• Reaxy-Rn: 82341
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=82341&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isobenzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isobenzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isobenzofurans
• Alternative Parents: Dicarboxylic acids and derivatives Tetrahydrofurans Carboxylic acid anhydrides Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Isobenzofuran - Dicarboxylic acid or derivatives - Tetrahydrofuran - Carboxylic acid anhydride - Lactone - Oxacycle - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety.
• 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

Associated Targets(non-human)

Penicillium citrinum (522 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Fusarium oxysporum (3998 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Aspergillus ochraceus (560 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Fusarium culmorum (260 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Benzene,Toluene; Slightly soluble in Ether
• Sensitivity: Moisture sensitive
• Flash Point(°C): 156 °C
• Boil Point(°C): 195 °C
• Melt Point(°C): 101.0to104.0°C
• Molecular Weight: 152.150 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 152.047 Da
• Monoisotopic Mass: 152.047 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 218.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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

References

1. Bo Liang, Jianghuai Hu, Ping Yuan, Chengfeng Li, Renke Li, Yao Liu, Ke Zeng, Gang Yang.  (2018)  Kinetics of the pyrolysis process of phthalonitrile resin.  THERMOCHIMICA ACTA,      [PMID:] [10.1016/j.tca.2018.12.025]

2. Yang Liu, Zheng-zhou Liu, Wei-feng Peng, Zheng Lu, Jiang-huai Hu, Ke Zeng, Gang Yang.  (2018)  Copolymerization modification: improving the processability and thermal properties of phthalonitrile resins with novel comonomers.  POLYMER INTERNATIONAL,  68  (4): (724-734).  [PMID:] [10.1002/pi.5758]

3. Weifeng Peng, Yang Liu, zhengzhou Liu, Zheng Lu, Jianghuai Hu, Ke Zeng, Gang Yang.  (2017)  Curing kinetics study on highly efficient thermal synergistic polymerization effect between alicyclic imide moiety and phthalonitrile.  THERMOCHIMICA ACTA,      [PMID:] [10.1016/j.tca.2017.09.020]

4. Ping Yuan, Suchun Ji, Jianghuai Hu, Xueping Hu, Ke Zeng, Gang Yang.  (2016)  Systematic study on highly efficient Thermal Synergistic Polymerization effect between alicyclic imide moiety and phthalonitrile: Scope, Properties and Mechanism.  POLYMER,      [PMID:] [10.1016/j.polymer.2016.09.025]