4-Methyl-3-nitroanisole - ≥98% , CAS No.17484-36-5

CAS: 17484-36-5 Cat. No.: M132182 Summenformel: CH₃C₆H₃(NO₂)OCH₃ Molekulargewicht: 167.16 Beilstein Registry Number: 2047309 EG-Nummer: 241-500-0

GRADE & PURITY ≥98%

Synonyms

DS-0836 | 4-Methyl-3-nitroanisole | 4-methyl-3-nitro-anisole | 1-methoxy-4-methyl-3-nitrobenzene | 6-methoxy-salicylic acid | 4-Methoxy-2-nitrotoluene | 3-Nitro-4-methylanisole | AKOS015842372 | FT-0619032 | 2-Nitro-4-methoxytoluol | SCHEMBL178068 | A1967

Storage

Room temperature

Shipped In

Normal

Übersicht

4-Methyl-3-nitroanisole was used as external standard in synthesis of antibody catalysts by bait and switch hapten strategy. It was used as starting material for synthesis of 4-fluoro and 2-fluoro-substituted acetylcholinesterase inhibitors.

Specifications

Synonyme

DS-0836 | 4-Methyl-3-nitroanisole | 4-methyl-3-nitro-anisole | 1-methoxy-4-methyl-3-nitrobenzene | 6-methoxy-salicylic acid | 4-Methoxy-2-nitrotoluene | 3-Nitro-4-methylanisole | AKOS015842372 | FT-0619032 | 2-Nitro-4-methoxytoluol | SCHEMBL178068 | A1967

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

488186396

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488186396

Kanonisches Lächeln

CC1=C(C=C(C=C1)OC)[N+](=O)[O-]

IUPAC Name

4-methoxy-1-methyl-2-nitrobenzene

InChIKey

JBORNNNGTJSTLC-UHFFFAOYSA-N

INCHI

1S/C8H9NO3/c1-6-3-4-7(12-2)5-8(6)9(10)11/h3-5H,1-2H3

Isomere SMILES

CC1=C(C=C(C=C1)OC)[N+](=O)[O-]

WGK Deutschland

3

Molekulargewicht

167.16

Beilstein

2047309

Reaxy-Rn

2047309

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2047309&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Nitrotoluenes 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 - Nitrotoluene - Phenoxy compound - Nitroaromatic compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Toluene - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Ether - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Brechungsindex: 1.552
• Flammpunkt (°F): 230 °F
• Flammpunkt (°C): 110 °C
• Siedepunkt (°C): 266-267 °C
• Schmelzpunkt (°C): 17°C
• Molekulargewicht: 167.160 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 167.058 Da
• Monoisotopic Mass: 167.058 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 166.000
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 17484-36-5, the molecular formula is C8H9NO3, and the molecular weight is 167.16 g/mol. InChIKey JBORNNNGTJSTLC-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.