2-Methoxy-1,3-dimethyl-5-nitrobenzene - ≥96% , CAS No.14804-39-8

CAS: 14804-39-8 Cat. No.: M695835 Molecular Weight: 181.18 EC Number: 642-652-4 PubChem CID: 139835

GRADE & PURITY ≥96%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥96%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC(=C1OC)C)[N+](=O)[O-]
• IUPAC Name: 2-methoxy-1,3-dimethyl-5-nitrobenzene
• InChIKey: HSDNHFOJTRMGER-UHFFFAOYSA-N
• INCHI: 1S/C9H11NO3/c1-6-4-8(10(11)12)5-7(2)9(6)13-3/h4-5H,1-3H3
• Isomeric SMILES: CC1=CC(=CC(=C1OC)C)[N+](=O)[O-]
• PubChem CID: 139835
• Molecular Weight: 181.18

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: Nitrotoluenes Methoxyanilines m-Xylenes 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 - Nitrotoluene - Phenol ether - Phenoxy compound - Methoxybenzene - Xylene - M-xylene - Anisole - Nitroaromatic compound - Alkyl aryl ether - Organic nitro compound - C-nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Ether - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen 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 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

• Molecular Weight: 181.190 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 181.074 Da
• Monoisotopic Mass: 181.074 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 178.000
• 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