Phthalamides - ≥98% , CAS No.88-96-0

CAS: 88-96-0 Cat. No.: P160462 Formula: C₈H₈N₂O₂ Molecular Weight: 164.16 Beilstein Registry Number: 9(3)4197 EC Number: 201-870-6 PubChem CID: 6956

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

488180221

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180221

Canonical Smiles

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

IUPAC Name

benzene-1,2-dicarboxamide

InChIKey

NAYYNDKKHOIIOD-UHFFFAOYSA-N

INCHI

1S/C8H8N2O2/c9-7(11)5-3-1-2-4-6(5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)

Isomeric SMILES

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

RTECS

CZ2200000

PubChem CID

6956

Molecular Weight

164.16

Beilstein

9(3)4197

Reaxy-Rn

1868220

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: Benzoyl derivatives Primary carboxylic acid amides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzamide - Benzoyl - Primary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
• 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

• Solubility: Insoluble in water; Degree of Solubility in water: 200 mg/l; Slightly soluble in Alcohol
• x_melt_point_char: 223 °C(dec.)
• Molecular Weight: 164.160 g/mol
• XLogP3: -1.700
• 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: 181.000
• 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