methyl 4-chloro-3-hydroxy-5-nitrobenzoate - ≥97% , CAS No.180031-12-3

CAS: 180031-12-3 Cat. No.: M679618 Molecular Weight: 231.59 PubChem CID: 23288674

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Product Properties

• ALogP: 1.9

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC(=C(C(=C1)O)Cl)[N+](=O)[O-]
• InChIKey: UISBPFIZGNICMM-UHFFFAOYSA-N
• INCHI: 1S/C8H6ClNO5/c1-15-8(12)4-2-5(10(13)14)7(9)6(11)3-4/h2-3,11H,1H3
• Isomeric SMILES: COC(=O)C1=CC(=C(C(=C1)O)Cl)[N+](=O)[O-]
• PubChem CID: 23288674
• Molecular Weight: 231.59

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: m-Hydroxybenzoic acid esters 4-halobenzoic acids and derivatives Nitrophenols Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds O-chlorophenols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Chlorobenzenes Aryl chlorides Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic salts Organochlorides Organonitrogen compounds Hydrocarbon derivatives Organooxygen compounds Organic oxides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - M-hydroxybenzoic acid ester - Nitrophenol - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoate ester - Nitrobenzene - 2-chlorophenol - 2-halophenol - Nitroaromatic compound - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Chlorobenzene - Halobenzene - 1-hydroxy-4-unsubstituted benzenoid - Aryl halide - Aryl chloride - Methyl ester - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - 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

• Molecular Weight: 231.590 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 230.993 Da
• Monoisotopic Mass: 230.993 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 266.000
• 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