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

CAS: 1740-57-4 Cat. No.: I157613 Formule: C₈H₈N₂O₂ Poids moléculaire: 164.16 Beilstein Registry Number: 9(1)372 Numéro CE: 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

Synonymes

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

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

Pubchem Sid

508813521

Sourires canoniques

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)

Isomères SMILES

C1=CC(=CC(=C1)C(=O)N)C(=O)N

RTECS

CZ2201000

Poids moléculaire

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
    • Classe Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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

Propriétés chimiques et physiques

• Poids moléculaire: 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