Dimethyl 4-nitrophthalate - ≥98% , CAS No.610-22-0

CAS: 610-22-0 Cat. No.: D139074 Molecular Weight: 239.18 Beilstein Registry Number: 1886234 EC Number: 210-212-7

GRADE & PURITY ≥98%

Synonyms

AI3-09347 | SCHEMBL1403472 | 1,2-Benzenedicarboxylic acid, 4-nitro-, 1,2-dimethyl ester | 4-nitrophthalic acid dimethyl-ester | Dimethyl 4-nitrophthalate, 98% | AS-14716 | W-105209 | MFCD00017191 | D4424 | SY020878 | 1,2-Dimethyl 4-nitrophthalate | 4-nitr

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Product Application:

1,2-Dimethyl 4-nitrophthalate is a key intermediate for the synthesis of N-hydroxyphthalimide.

Specifications

Synonyms

AI3-09347 | SCHEMBL1403472 | 1, 2-Benzenedicarboxylic acid, 4-nitro-, 1, 2-dimethyl ester | 4-nitrophthalic acid dimethyl-ester | Dimethyl 4-nitrophthalate, 98% | AS-14716 | W-105209 | MFCD00017191 | D4424 | SY020878 | 1, 2-Dimethyl 4-nitrophthalate | 4-nitr

Specifications & Purity

≥98%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504754339
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754339
• Canonical Smiles: COC(=O)C1=C(C=C(C=C1)[N+](=O)[O-])C(=O)OC
• IUPAC Name: dimethyl 4-nitrobenzene-1,2-dicarboxylate
• InChIKey: XWBDWELWBUWSNI-UHFFFAOYSA-N
• INCHI: 1S/C10H9NO6/c1-16-9(12)7-4-3-6(11(14)15)5-8(7)10(13)17-2/h3-5H,1-2H3
• Isomeric SMILES: COC(=O)C1=C(C=C(C=C1)[N+](=O)[O-])C(=O)OC
• WGK Germany: 3
• Molecular Weight: 239.18
• Beilstein: 1886234
• Reaxy-Rn: 1886234
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1886234&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 Nitroaromatic compounds Benzoyl derivatives Dicarboxylic acids and derivatives Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Benzoate ester - Nitrobenzene - Nitroaromatic compound - Benzoyl - Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Organic oxoazanium - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen 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

• Solubility: Soluble in Toluene
• Boil Point(°C): 195 °C/25 mmHg
• Melt Point(°C): 67 °C
• Molecular Weight: 239.180 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 239.043 Da
• Monoisotopic Mass: 239.043 Da
• Topological Polar Surface Area: 98.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 323.000
• 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