2-(Methoxycarbonyl)-6-nitrobenzoic Acid - ≥98% , CAS No.21606-04-2

CAS: 21606-04-2 Cat. No.: M138494 Molecular Weight: 225.16 EC Number: 606-804-3

GRADE & PURITY ≥98%

Synonyms

DTXSID30402851 | 2-(Methoxycarbonyl)-6-nitrobenzoicAcid | A4643 | FT-0656679 | DS-16336 | SY025404 | 1,2-BENZENEDICARBOXYLIC ACID, 3-NITRO-1-METHYL ESTER | 3-Nitro-1,2-Benzenedicarboxylic Acid Monomethyl Ester | DJMQLZPEBHSABD-UHFFFAOYSA-N | 2-methoxycarb

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID30402851 | 2-(Methoxycarbonyl)-6-nitrobenzoicAcid | A4643 | FT-0656679 | DS-16336 | SY025404 | 1, 2-BENZENEDICARBOXYLIC ACID, 3-NITRO-1-METHYL ESTER | 3-Nitro-1, 2-Benzenedicarboxylic Acid Monomethyl Ester | DJMQLZPEBHSABD-UHFFFAOYSA-N | 2-methoxycarb

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504763005
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763005
• Canonical Smiles: COC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])C(=O)O
• IUPAC Name: 2-methoxycarbonyl-6-nitrobenzoic acid
• InChIKey: DJMQLZPEBHSABD-UHFFFAOYSA-N
• INCHI: 1S/C9H7NO6/c1-16-9(13)5-3-2-4-6(10(14)15)7(5)8(11)12/h2-4H,1H3,(H,11,12)
• Isomeric SMILES: COC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])C(=O)O
• Molecular Weight: 225.16
• Reaxy-Rn: 1882484
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1882484&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: Benzoic acid esters Nitrobenzenes Benzoic acids Nitroaromatic compounds Benzoyl derivatives Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Organooxygen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Benzoate ester - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - Methyl ester - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - 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

• Melt Point(°C): 162 °C
• Molecular Weight: 225.150 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 225.027 Da
• Monoisotopic Mass: 225.027 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 310.000
• 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