2-Morpholino-5-nitrobenzoic acid - ≥95% , CAS No.4036-83-3

CAS: 4036-83-3 Cat. No.: M589019 Molecular Weight: 252.23

GRADE & PURITY ≥95%

Synonyms

CCG-1091 | STK163203 | 2-(morpholin-4-yl)-5-nitrobenzoic acid | SCHEMBL1811947 | AKOS000109345 | MRCONLVSTRNJQT-UHFFFAOYSA-N | BB 0244998 | DTXSID20369383 | Z55983353 | EN300-05285 | 5-Nitro-2-(morpholin-4-yl)benzoic acid | FT-0678159 | 2-Morpholino-5-nit

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

CCG-1091 | STK163203 | 2-(morpholin-4-yl)-5-nitrobenzoic acid | SCHEMBL1811947 | AKOS000109345 | MRCONLVSTRNJQT-UHFFFAOYSA-N | BB 0244998 | DTXSID20369383 | Z55983353 | EN300-05285 | 5-Nitro-2-(morpholin-4-yl)benzoic acid | FT-0678159 | 2-Morpholino-5-nit

Specifications & Purity

≥95%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COCCN1C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O
• IUPAC Name: 2-morpholin-4-yl-5-nitrobenzoic acid
• InChIKey: MRCONLVSTRNJQT-UHFFFAOYSA-N
• INCHI: 1S/C11H12N2O5/c14-11(15)9-7-8(13(16)17)1-2-10(9)12-3-5-18-6-4-12/h1-2,7H,3-6H2,(H,14,15)
• Isomeric SMILES: C1COCCN1C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O
• Molecular Weight: 252.23
• Reaxy-Rn: 1140862
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1140862&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Nitrobenzoic acids and derivatives Aminobenzoic acids Benzoic acids Nitrobenzenes Aniline and substituted anilines Benzoyl derivatives Nitroaromatic compounds Dialkylarylamines Vinylogous amides Amino acids Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Organic oxoazanium compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzoate - Phenylmorpholine - Aminobenzoic acid - Aminobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Monocyclic benzene moiety - Benzenoid - Vinylogous amide - Amino acid or derivatives - Amino acid - C-nitro compound - Organic nitro compound - Tertiary amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Oxacycle - Organic oxoazanium - Azacycle - Organopnictogen compound - Organic oxide - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
• 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: 252.220 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 252.075 Da
• Monoisotopic Mass: 252.075 Da
• Topological Polar Surface Area: 95.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 324.000
• 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

References

1. Shangzhi Yu, Ying Duan, Xiaoning Mao, Qinglong Xie, Gaoxiang Zeng, Meizhen Lu, Yong Nie, Jianbing Ji.  (2018)  Pyrolysis of methyl ricinoleate by microwave-assisted heating coupled with atomization feeding.  JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS,      [PMID:] [10.1016/j.jaap.2018.09.005]

2. Yangyang Zhang, Zhenghua Zhang.  (2024)  A sustainable and metal-free advanced oxidation process for efficient water purification by electrified reduced graphene oxide membrane.  Chem Catalysis,      [PMID:] [10.1016/j.checat.2024.101056]