4-Methoxy-3-nitroaniline - ≥97% , CAS No.577-72-0

CAS: 577-72-0 Cat. No.: D304043 Formula: C₇H₈N₂O₃ Molecular Weight: 168.15 EC Number: 684-537-1

GRADE & PURITY ≥97%

Synonyms

AM20040759 | 4-Methoxy-3-nitrobenzenamine | Benzenamine, 4-methoxy-3-nitro- | EN300-126274 | A837301 | DTXSID40206408 | Q-102001 | SCHEMBL2211964 | A8226 | AO-801/41077431 | p-Anisidine, 3-nitro-, | STK390544 | AC-7301 | FT-0632425 | BBL002666 | 4-Amino-2

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

AM20040759 | 4-Methoxy-3-nitrobenzenamine | Benzenamine, 4-methoxy-3-nitro- | EN300-126274 | A837301 | DTXSID40206408 | Q-102001 | SCHEMBL2211964 | A8226 | AO-801/41077431 | p-Anisidine, 3-nitro-, | STK390544 | AC-7301 | FT-0632425 | BBL002666 | 4-Amino-2

Specifications & Purity

≥97%

Storage

Room temperature,Desiccated

Shipped In

Normal

Purity

≥97%

Names and Identifiers

Pubchem Sid

488187707

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488187707

Canonical Smiles

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

IUPAC Name

4-methoxy-3-nitroaniline

InChIKey

RUFOHZDEBFYQSV-UHFFFAOYSA-N

INCHI

1S/C7H8N2O3/c1-12-7-3-2-5(8)4-6(7)9(10)11/h2-4H,8H2,1H3

Isomeric SMILES

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

Molecular Weight

168.15

Reaxy-Rn

2210798

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2210798&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 oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Aminophenyl ether - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Phenol ether - Aniline or substituted anilines - 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 - Organic oxide - Organooxygen compound - Organonitrogen compound - Amine - Organopnictogen compound - Primary amine - Organic oxygen compound - Organic nitrogen 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

• Molecular Weight: 168.150 g/mol
• XLogP3: 1.300
• 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