5-Chloro-2-nitrobenzoic acid - ≥98% , CAS No.2516-95-2

CAS: 2516-95-2 Cat. No.: C117671 Molecular Weight: 201.56 Beilstein Registry Number: 9401 EC Number: 219-738-1

GRADE & PURITY ≥98%

Synonyms

NSC59735 | NSC-59735 | SCHEMBL79163 | 5-chloro-2-nitro-benzoicaci;Benzoic acid, 5-chloro-2-nitro- | Z104477156 | MFCD00007290 | STR03120 | 5-chloro-2-nitrobenzic acid | AC-6119 | F2191-0176 | FT-0602345 | NSC 59735 | STK498190 | PS-3236 | 2-nitro-5-chloro

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

NSC59735 | NSC-59735 | SCHEMBL79163 | 5-chloro-2-nitro-benzoicaci;Benzoic acid, 5-chloro-2-nitro- | Z104477156 | MFCD00007290 | STR03120 | 5-chloro-2-nitrobenzic acid | AC-6119 | F2191-0176 | FT-0602345 | NSC 59735 | STK498190 | PS-3236 | 2-nitro-5-chloro

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488182376
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182376
• Canonical Smiles: C1=CC(=C(C=C1Cl)C(=O)O)[N+](=O)[O-]
• IUPAC Name: 5-chloro-2-nitrobenzoic acid
• InChIKey: ZKUYSJHXBFFGPU-UHFFFAOYSA-N
• INCHI: 1S/C7H4ClNO4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3H,(H,10,11)
• Isomeric SMILES: C1=CC(=C(C=C1Cl)C(=O)O)[N+](=O)[O-]
• WGK Germany: 3
• UN Number: 3077
• Molecular Weight: 201.56
• Beilstein: 9401
• Reaxy-Rn: 1963952
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1963952&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 Halobenzoic acids Benzoic acids Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Chlorobenzenes Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Organochlorides Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Carboxylic acid - Organic 1,3-dipolar compound - Monocarboxylic acid or derivatives - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organohalogen compound - Organic nitrogen compound - Organochloride - Organonitrogen compound - 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: heat sensitive
• Flash Point(°F): 212 °F
• Flash Point(°C): 100 °C
• Melt Point(°C): 137-139°C
• Molecular Weight: 201.560 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 200.983 Da
• Monoisotopic Mass: 200.983 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 227.000
• 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