2-(4-Chloro-3-nitrobenzoyl)benzoic Acid - ≥97% , CAS No.85-54-1

CAS: 85-54-1 Cat. No.: C136743 Molecular Weight: 305.67 Beilstein Registry Number: 10752 EC Number: 201-613-8

GRADE & PURITY ≥97%

Synonyms

NSC 15366 | SCHEMBL19334467 | Benzoic acid, 2-(4-chloro-3-nitrobenzoyl)- | EN300-16975 | F0850-6872 | 2-(4-Chloro-3-nitrobenzoyl)benzoicacid | 4-Chloro-3-nitrobenzophenone-2'-carboxylic Acid | 2-(3-nitro-4-chlorobenzoyl)benzoic acid | Benzoic acid, o-(4-c

Storage

Room temperature

Shipped In

Normal

Overview

Reduction of 2-(4-chloro-3-nitrobenzoyl)benzoic acid in 5% NaOH aqueous solution in presence of Raney nickel, Pd/Al2O3 and Pt/Al2O3 has been investigated。
Usually used in the preparation of indanthrone derivatives.

Specifications

Synonyms

NSC 15366 | SCHEMBL19334467 | Benzoic acid, 2-(4-chloro-3-nitrobenzoyl)- | EN300-16975 | F0850-6872 | 2-(4-Chloro-3-nitrobenzoyl)benzoicacid | 4-Chloro-3-nitrobenzophenone-2'-carboxylic Acid | 2-(3-nitro-4-chlorobenzoyl)benzoic acid | Benzoic acid, o-(4-c

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-])C(=O)O
• IUPAC Name: 2-(4-chloro-3-nitrobenzoyl)benzoic acid
• InChIKey: RITAQDHCJBLSSL-UHFFFAOYSA-N
• INCHI: 1S/C14H8ClNO5/c15-11-6-5-8(7-12(11)16(20)21)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,(H,18,19)
• Isomeric SMILES: C1=CC=C(C(=C1)C(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-])C(=O)O
• WGK Germany: 3
• Molecular Weight: 305.67
• Beilstein: 10752
• Reaxy-Rn: 1009263
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1009263&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Aryl-phenylketones Diphenylmethanes 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 Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organochlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Diphenylmethane - Benzoic acid or derivatives - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Aryl ketone - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Organic nitro compound - Ketone - C-nitro compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Carboxylic acid - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Organic oxoazanium - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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

Associated Targets(non-human)

fabI Enoyl-[acyl-carrier-protein] reductase (206 Activities)

Discover Target: fabI

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 198-201 °C
• Molecular Weight: 305.670 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 305.009 Da
• Monoisotopic Mass: 305.009 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 436.000
• 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