N,N-Diethyl-3,6-difluorophthalamic acid - ≥98% , CAS No.131401-56-4

CAS: 131401-56-4 Cat. No.: I166932 Molecular Weight: 257.23 EC Number: 622-866-4

GRADE & PURITY ≥98%

Synonyms

SCHEMBL1285766 | N,N-Diethyl-3,6-difluorophthalamic acid, 99% | AKOS022180768 | N,N-Diethyl-3,6-difluorophthalamic acid | J-005994 | Benzoic acid, 2-[(diethylamino)carbonyl]-3,6-difluoro- | 2-(diethylcarbamoyl)-3,6-difluorobenzoic acid | N,N-Diethyl-3,6-d

Storage

Room temperature

Shipped In

Normal

Overview

N,N-Diethyl-3,6-difluorophthalamic acid is a tertiary amide having carboxylate side groups. Hydrolysis of N,N-diethyl-3,6-difluorophthalamic acid in metal-ion free solutions has been studied.

Specifications

Synonyms

SCHEMBL1285766 | N, N-Diethyl-3, 6-difluorophthalamic acid, 99% | AKOS022180768 | N, N-Diethyl-3, 6-difluorophthalamic acid | J-005994 | Benzoic acid, 2-[(diethylamino)carbonyl]-3, 6-difluoro- | 2-(diethylcarbamoyl)-3, 6-difluorobenzoic acid | N, N-Diethyl-3, 6-d

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504759861
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759861
• Canonical Smiles: CCN(CC)C(=O)C1=C(C=CC(=C1C(=O)O)F)F
• IUPAC Name: 2-(diethylcarbamoyl)-3,6-difluorobenzoic acid
• InChIKey: DYPGXWRGWRATMM-UHFFFAOYSA-N
• INCHI: 1S/C12H13F2NO3/c1-3-15(4-2)11(16)9-7(13)5-6-8(14)10(9)12(17)18/h5-6H,3-4H2,1-2H3,(H,17,18)
• Isomeric SMILES: CCN(CC)C(=O)C1=C(C=CC(=C1C(=O)O)F)F
• WGK Germany: 3
• Molecular Weight: 257.23
• Reaxy-Rn: 4191020
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4191020&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 Halobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: Halobenzoic acids
• Alternative Parents: 2-halobenzoic acids 3-halobenzoic acids Benzamides Benzoic acids 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Fluorobenzenes Aryl fluorides Vinylogous halides Tertiary carboxylic acid amides Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Halobenzoic acid - 3-halobenzoic acid - 2-halobenzoic acid - 3-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzamide - Benzoic acid - Benzoyl - 1-carboxy-2-haloaromatic compound - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Vinylogous halide - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organofluoride - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.
• 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: methanol: soluble 25 mg/mL, clear, colorless
• Melt Point(°C): 163-165 °C
• Molecular Weight: 257.230 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 257.086 Da
• Monoisotopic Mass: 257.086 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 320.000
• 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