4-(3,4-Dimethoxy-2,6-dinitrophenyl)morpholine , CAS No.861211-06-5

CAS: 861211-06-5 Cat. No.: D1261571 Formula: C₁₂H₁₅N₃O₇ Molecular Weight: 313.27 PubChem CID: 3770318

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

Canonical Smiles

COC1=C(C(=C(C(=C1)[N+](=O)[O-])N2CCOCC2)[N+](=O)[O-])OC

IUPAC Name

4-(3,4-dimethoxy-2,6-dinitrophenyl)morpholine

InChIKey

YOPUTDACEPMVPZ-UHFFFAOYSA-N

INCHI

1S/C12H15N3O7/c1-20-9-7-8(14(16)17)10(13-3-5-22-6-4-13)11(15(18)19)12(9)21-2/h7H,3-6H2,1-2H3

Isomeric SMILES

COC1=C(C(=C(C(=C1)[N+](=O)[O-])N2CCOCC2)[N+](=O)[O-])OC

PubChem CID

3770318

Molecular Weight

313.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dinitroanilines
• Alternative Parents: Phenylmorpholines Nitrophenyl ethers Dimethoxybenzenes Aminophenyl ethers Methoxyanilines Phenoxy compounds Anisoles Dialkylarylamines Nitroaromatic compounds Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Dialkyl ethers Organic oxoazanium compounds Organic salts Organic zwitterions Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dinitroaniline - Phenylmorpholine - Nitrophenyl ether - Dimethoxybenzene - O-dimethoxybenzene - Aminophenyl ether - Methoxyaniline - Nitrobenzene - Tertiary aliphatic/aromatic amine - Phenol ether - Dialkylarylamine - Phenoxy compound - Nitroaromatic compound - Anisole - Methoxybenzene - Alkyl aryl ether - Morpholine - Oxazinane - Tertiary amine - Organic nitro compound - C-nitro compound - Dialkyl ether - Ether - Oxacycle - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Amine - Organic salt - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dinitroanilines. These are organic compounds containing an aniline moiety, which is substituted at 2 positions by a nitro group.
• 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: 313.260 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 313.091 Da
• Monoisotopic Mass: 313.091 Da
• Topological Polar Surface Area: 123.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 405.000
• 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

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 861211-06-5, the molecular formula is C12H15N3O7, and the molecular weight is 313.27 g/mol. InChIKey YOPUTDACEPMVPZ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.