1-Chloro-2-methoxy-4-methyl-5-nitrobenzene - ≥95% , CAS No.62492-45-9

CAS: 62492-45-9 Cat. No.: C1066867 EC Number: 817-209-5 PubChem CID: 12099948

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1[N+](=O)[O-])Cl)OC
• IUPAC Name: 1-chloro-2-methoxy-4-methyl-5-nitrobenzene
• InChIKey: ACCXFQTUPLPTRW-UHFFFAOYSA-N
• INCHI: 1S/C8H8ClNO3/c1-5-3-8(13-2)6(9)4-7(5)10(11)12/h3-4H,1-2H3
• Isomeric SMILES: CC1=CC(=C(C=C1[N+](=O)[O-])Cl)OC
• Alternate CAS: 62492-45-9
• PubChem CID: 12099948

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 Nitrotoluenes Phenoxy compounds Anisoles Nitroaromatic compounds Methoxybenzenes Alkyl aryl ethers Chlorobenzenes Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organic salts Organochlorides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Nitrotoluene - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Toluene - Aryl chloride - Aryl halide - Organic nitro compound - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Ether - Allyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic salt - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic cation - 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: 201.610 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 201.019 Da
• Monoisotopic Mass: 201.019 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 194.000
• 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