Isophthalamide - ≥97% , CAS No.1740-57-4

CAS: 1740-57-4 Cat. No.: I157613 Molecular Weight: 164.16 Beilstein Registry Number: 9(1)372 EC Number: 217-104-9

GRADE & PURITY ≥97%

Synonyms

BRN 2045544 | Isophthaldiamide | 1,3-Benzenedicarboxamide | AM20030157 | InChI=1/C8H8N2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12/h1-4H,(H2,9,11)(H2,10,12) | Isophthalic acid diamide | FT-0627449 | HMS1542B16 | TimTec1_002854 | A811603 | UNII-ZP57YML58I | EINECS 21

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

BRN 2045544 | Isophthaldiamide | 1, 3-Benzenedicarboxamide | AM20030157 | InChI=1/C8H8N2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12/h1-4H, (H2, 9, 11)(H2, 10, 12) | Isophthalic acid diamide | FT-0627449 | HMS1542B16 | TimTec1_002854 | A811603 | UNII-ZP57YML58I | EINECS 21

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)C(=O)N)C(=O)N
• IUPAC Name: benzene-1,3-dicarboxamide
• InChIKey: QZUPTXGVPYNUIT-UHFFFAOYSA-N
• INCHI: 1S/C8H8N2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)
• Isomeric SMILES: C1=CC(=CC(=C1)C(=O)N)C(=O)N
• RTECS: CZ2201000
• Molecular Weight: 164.16
• Beilstein: 9(1)372
• Reaxy-Rn: 2045544
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2045544&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Carboximidic acids Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Carboximidic acid derivative - Carboximidic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• External Descriptors: benzenedicarboxamide

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

• Molecular Weight: 164.160 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 164.059 Da
• Monoisotopic Mass: 164.059 Da
• Topological Polar Surface Area: 86.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 183.000
• 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

References

1. Mengting Wang, Zhongyang Wang, Muhammad Adnan Akram, Kuo Chen, Lihua Zhao, Q. Jason Niu.  (2024)  High-performance pervaporation desalination membrane prepared via interfacial polymerization with dual acyl chloride monomer.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2024.130985]