4,5-Difluoro-2-nitrobenzoic acid - ≥98% , CAS No.20372-63-8

CAS: 20372-63-8 Cat. No.: D113493 Molecular Weight: 203.1 EC Number: 922-203-1

GRADE & PURITY ≥98%

Synonyms

Z905162660 | D3555 | 3,4-difluoro-6-nitrobenzoic acid | DTXSID80400963 | HGGRAOYTQNFGGN-UHFFFAOYSA-N | FT-0601393 | 2-NITRO-4,5-DIFLUOROBENZOIC ACID | AS-15872 | J-013252 | AKOS005254950 | SCHEMBL405684 | TD1104 | 4,5-Difluoro-2-nitrobenzoicacid | AC-1825

Storage

Protected from light,Room temperature

Shipped In

Normal

Overview

product description：

4,5-Difluoro-2-nitrobenzoic acid can be obtained from the nitration of 4,5-difluorobenzoic acid or 3,4-difluorobenzoic acid.

Specifications

Synonyms

Z905162660 | D3555 | 3, 4-difluoro-6-nitrobenzoic acid | DTXSID80400963 | HGGRAOYTQNFGGN-UHFFFAOYSA-N | FT-0601393 | 2-NITRO-4, 5-DIFLUOROBENZOIC ACID | AS-15872 | J-013252 | AKOS005254950 | SCHEMBL405684 | TD1104 | 4, 5-Difluoro-2-nitrobenzoicacid | AC-1825

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488194768
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194768
• Canonical Smiles: C1=C(C(=CC(=C1F)F)[N+](=O)[O-])C(=O)O
• IUPAC Name: 4,5-difluoro-2-nitrobenzoic acid
• InChIKey: HGGRAOYTQNFGGN-UHFFFAOYSA-N
• INCHI: 1S/C7H3F2NO4/c8-4-1-3(7(11)12)6(10(13)14)2-5(4)9/h1-2H,(H,11,12)
• Isomeric SMILES: C1=C(C(=CC(=C1F)F)[N+](=O)[O-])C(=O)O
• WGK Germany: 3
• Molecular Weight: 203.1
• Reaxy-Rn: 2649477
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2649477&ln=

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: Nitrobenzoic acids and derivatives
• Alternative Parents: 3-halobenzoic acids 4-halobenzoic acids Halobenzoic acids Benzoic acids Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Fluorobenzenes Aryl fluorides Carboxylic acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic salts Organooxygen compounds Hydrocarbon derivatives Organofluorides Organonitrogen compounds Organic oxides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - 3-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid - 4-halobenzoic acid - Halobenzoic acid - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - Fluorobenzene - Halobenzene - Aryl halide - Aryl fluoride - Organic nitro compound - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Carboxylic acid - Organic oxoazanium - Organic salt - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• 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

• Sensitivity: Light Sensitive
• Melt Point(°C): 165-167°C
• Molecular Weight: 203.100 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 203.003 Da
• Monoisotopic Mass: 203.003 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 255.000
• 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