2,4,6-Trimethoxynitrobenzene - ≥98% , CAS No.14227-18-0

CAS: 14227-18-0 Cat. No.: T340500 Molecular Weight: 213.19 EC Number: 965-195-5 PubChem CID: 518903

GRADE & PURITY ≥98%

Synonyms

HMS546B18 | Maybridge1_001624 | BP-11358 | DTXSID20333847 | 1,3,5-Trimethoxy-2-nitrobenzene # | 1-Nitro-2,4,6-trimethoxybenzene | SCHEMBL6826066 | 2,4,6-Trimethoxynitrobenzene | STR04290 | A807880 | VWYAWLZEMLQGJH-UHFFFAOYSA-N | CCG-234218 | 2-Nitro-1,3,5

Storage

Room temperature,Desiccated

Shipped In

Normal

Overview

2,4,6-Trimethoxynitrobenzene is a highly substituted nitrobenzene.

Specifications

Synonyms

HMS546B18 | Maybridge1_001624 | BP-11358 | DTXSID20333847 | 1, 3, 5-Trimethoxy-2-nitrobenzene # | 1-Nitro-2, 4, 6-trimethoxybenzene | SCHEMBL6826066 | 2, 4, 6-Trimethoxynitrobenzene | STR04290 | A807880 | VWYAWLZEMLQGJH-UHFFFAOYSA-N | CCG-234218 | 2-Nitro-1, 3, 5

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488189997
• Canonical Smiles: COC1=CC(=C(C(=C1)OC)[N+](=O)[O-])OC
• IUPAC Name: 1,3,5-trimethoxy-2-nitrobenzene
• InChIKey: VWYAWLZEMLQGJH-UHFFFAOYSA-N
• INCHI: 1S/C9H11NO5/c1-13-6-4-7(14-2)9(10(11)12)8(5-6)15-3/h4-5H,1-3H3
• Isomeric SMILES: COC1=CC(=C(C(=C1)OC)[N+](=O)[O-])OC
• PubChem CID: 518903
• Molecular Weight: 213.19

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Methoxyanilines Phenoxy compounds Nitroaromatic compounds Methoxybenzenes Anisoles Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - C-nitro compound - Organic nitro compound - Ether - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
• 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 water.
• Molecular Weight: 213.190 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 213.064 Da
• Monoisotopic Mass: 213.064 Da
• Topological Polar Surface Area: 73.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 203.000
• 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