4,5-Bis(2-methoxyethoxy)-2-nitrobenzoic acid ethyl ester - ≥95% , CAS No.179688-26-7

CAS: 179688-26-7 Cat. No.: E305222 Molecular Weight: 343.34 EC Number: 605-866-9

GRADE & PURITY ≥95%

Synonyms

Ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate|179688-26-7|ethyl4,5-bis(2-methoxyethoxy)-2-nitrobenzoate|Benzoic acid, 4,5-bis(2-methoxyethoxy)-2-nitro-, ethyl ester|MFCD06797662|Ethyl 4,5-bis(2-methoxyethoxy)-2-nitro-benzoate|4,5-bis(2-methoxyethoxy)-2-n

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

Ethyl 4, 5-bis(2-methoxyethoxy)-2-nitrobenzoate | 179688-26-7 | ethyl4, 5-bis(2-methoxyethoxy)-2-nitrobenzoate | Benzoic acid, 4, 5-bis(2-methoxyethoxy)-2-nitro-, ethyl ester | MFCD06797662 | Ethyl 4, 5-bis(2-methoxyethoxy)-2-nitro-benzoate | 4, 5-bis(2-methoxyethoxy)-2-n

Specifications & Purity

≥95%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488197261
• Canonical Smiles: CCOC(=O)C1=CC(=C(C=C1[N+](=O)[O-])OCCOC)OCCOC
• IUPAC Name: ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate
• InChIKey: VOHOFZNVWZWVMA-UHFFFAOYSA-N
• INCHI: 1S/C15H21NO8/c1-4-22-15(17)11-9-13(23-7-5-20-2)14(24-8-6-21-3)10-12(11)16(18)19/h9-10H,4-8H2,1-3H3
• Isomeric SMILES: CCOC(=O)C1=CC(=C(C=C1[N+](=O)[O-])OCCOC)OCCOC
• Molecular Weight: 343.34
• Reaxy-Rn: 9213911
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9213911&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: Nitrophenyl ethers Benzoic acid esters Phenoxy compounds Phenol ethers Benzoyl derivatives Nitroaromatic compounds Alkyl aryl ethers Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Dialkyl ethers Monocarboxylic acids and derivatives Organonitrogen compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Nitrophenyl ether - Benzoate ester - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Benzoyl - Phenol ether - Alkyl aryl ether - C-nitro compound - Carboxylic acid ester - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Dialkyl ether - Ether - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen 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

• Flash Point(°C): 185.6ºC
• Boil Point(°C): 467.8ºC
• Molecular Weight: 343.330 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 11
• Exact Mass: 343.127 Da
• Monoisotopic Mass: 343.127 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 386.000
• 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