2-Amino-3-nitroanisole - ≥97% , CAS No.16554-45-3

CAS: 16554-45-3 Cat. No.: A124291 Molecular Weight: 168.15 EC Number: 240-617-4

GRADE & PURITY ≥97%

Synonyms

STL450371 | AC-27963 | 2-amino-3-methoxy-1-nitrobenzene | FT-0650535 | NDKWDGCTUOOAPF-UHFFFAOYSA-N | Z57160133 | Benzenamine, 2-methoxy-6-nitro- | 2-amino-3-nitroanisole | 2-methoxy-6-nitrobenzenamine | A3671 | EINECS 240-617-4 | MFCD01930197 | CL8583 | W

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

STL450371 | AC-27963 | 2-amino-3-methoxy-1-nitrobenzene | FT-0650535 | NDKWDGCTUOOAPF-UHFFFAOYSA-N | Z57160133 | Benzenamine, 2-methoxy-6-nitro- | 2-amino-3-nitroanisole | 2-methoxy-6-nitrobenzenamine | A3671 | EINECS 240-617-4 | MFCD01930197 | CL8583 | W

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488186322
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186322
• Canonical Smiles: COC1=CC=CC(=C1N)[N+](=O)[O-]
• IUPAC Name: 2-methoxy-6-nitroaniline
• InChIKey: NDKWDGCTUOOAPF-UHFFFAOYSA-N
• INCHI: 1S/C7H8N2O3/c1-12-6-4-2-3-5(7(6)8)9(10)11/h2-4H,8H2,1H3
• Isomeric SMILES: COC1=CC=CC(=C1N)[N+](=O)[O-]
• Molecular Weight: 168.15
• Reaxy-Rn: 2804718
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2804718&ln=

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 Aminophenyl ethers Phenoxy compounds Nitroaromatic compounds Methoxybenzenes Anisoles Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary amines Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Methoxyaniline - Aminophenyl ether - Phenol ether - Aniline or substituted anilines - Methoxybenzene - Anisole - Nitroaromatic compound - Phenoxy compound - Alkyl aryl ether - Organic nitro compound - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Ether - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Primary amine - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - 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

• Melt Point(°C): 73-78°C
• Molecular Weight: 168.150 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 168.053 Da
• Monoisotopic Mass: 168.053 Da
• Topological Polar Surface Area: 81.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 169.000
• 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