Hexahydrophthalimide - ≥98%(GC) , CAS No.1444-94-6

CAS: 1444-94-6 Cat. No.: H138229 Molecular Weight: 153.18

GRADE & PURITY ≥98%(GC)

Synonyms

(3aS,7aS)-Hexahydro-1H-isoindole-1,3(2H)-dione | AKOS001040902 | OCTAHYDRO-1H-ISOINDOLE-1,3-DIONE | 1,2-Cyclohexanedicarboximide | K3ED781E08 | N,N-Dimethyl-4-(2-naphthalenylazo)benzenamine | NSC18823 | NSC-18823 | H1363 | DS-13907 | 1H-Isoindole-1, hexah

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

(3aS, 7aS)-Hexahydro-1H-isoindole-1, 3(2H)-dione | AKOS001040902 | OCTAHYDRO-1H-ISOINDOLE-1, 3-DIONE | 1, 2-Cyclohexanedicarboximide | K3ED781E08 | N, N-Dimethyl-4-(2-naphthalenylazo)benzenamine | NSC18823 | NSC-18823 | H1363 | DS-13907 | 1H-Isoindole-1, hexah

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504754712
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754712
• Canonical Smiles: C1CCC2C(C1)C(=O)NC2=O
• IUPAC Name: 3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
• InChIKey: WLDMPODMCFGWAA-UHFFFAOYSA-N
• INCHI: 1S/C8H11NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h5-6H,1-4H2,(H,9,10,11)
• Isomeric SMILES: C1CCC2C(C1)C(=O)NC2=O
• Molecular Weight: 153.18
• Reaxy-Rn: 83210
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=83210&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isoindoles and derivatives
      • Subclass Isoindolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoindolones
• Alternative Parents: Isoindoles Pyrrolidine-2-ones N-unsubstituted carboxylic acid imides Dicarboximides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Isoindolone - Isoindole - 2-pyrrolidone - Pyrrolidone - Carboxylic acid imide - Dicarboximide - Pyrrolidine - Carboxylic acid imide, n-unsubstituted - Lactam - Carboxylic acid derivative - Azacycle - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.
• 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

• Solubility: Soluble in Methanol
• Sensitivity: Moisture & Air sensitive
• Melt Point(°C): 135.0~139.0 °C
• Molecular Weight: 153.180 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 153.079 Da
• Monoisotopic Mass: 153.079 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 190.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• 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. Wenjuan Fang, Fei Xu, Yaqin Zhang, Heng Wang, Zhencai Zhang, Zifeng Yang, Weiwei Wang, Hongyan He, Yunjun Luo.  (2021)  Acylamido-based anion-functionalized ionic liquids for efficient synthesis of poly(isosorbide carbonate).  Catalysis Science & Technology,  12  (6): (1756-1765).  [PMID:] [10.1039/D1CY01824H]