3,4-Dimethylphenyl 2-chloro-4-nitrobenzoate - ≥95% , CAS No.304673-06-1

CAS: 304673-06-1 Cat. No.: D1229315 Molecular Weight: 305.71 EC Number: 644-896-7

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)OC(=O)C2=C(C=C(C=C2)[N+](=O)[O-])Cl)C
• IUPAC Name: (3,4-dimethylphenyl) 2-chloro-4-nitrobenzoate
• InChIKey: BVKIYXKJKWFBRF-UHFFFAOYSA-N
• INCHI: 1S/C15H12ClNO4/c1-9-3-5-12(7-10(9)2)21-15(18)13-6-4-11(17(19)20)8-14(13)16/h3-8H,1-2H3
• Molecular Weight: 305.71

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Depsides and depsidones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Depsides and depsidones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Depsides and depsidones
• Alternative Parents: Nitrobenzoic acids and derivatives Phenol esters 2-halobenzoic acids and derivatives Benzoic acid esters Nitrobenzenes o-Xylenes Phenoxy compounds Benzoyl derivatives Nitroaromatic compounds Chlorobenzenes Aryl chlorides Vinylogous halides Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Depside backbone - Nitrobenzoate - Phenol ester - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoate ester - Nitrobenzene - Benzoic acid or derivatives - Phenoxy compound - Nitroaromatic compound - O-xylene - Benzoyl - Xylene - Halobenzene - Chlorobenzene - Monocyclic benzene moiety - Aryl chloride - Aryl halide - Benzenoid - Vinylogous halide - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Organic oxoazanium - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Organooxygen compound - Organohalogen compound - Organochloride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
• 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

• Molecular Weight: 305.710 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 305.045 Da
• Monoisotopic Mass: 305.045 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 398.000
• 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