4-Methoxy-3-nitrotoluene - ≥98%(GC) , CAS No.119-10-8

CAS: 119-10-8 Cat. No.: M157813 Fórmula: C₈H₉NO₃ Peso molecular: 167.16 Beilstein Registry Number: 6412 Número EC: 204-296-4

GRADE & PURITY ≥98%(GC)

Synonyms

Methyl 2-nitro-p-tolyl ether | Anisole, 4-methyl-2-nitro- | EINECS 204-296-4 | 2-METHOXY-5-METHYL-1-NITROBENZENE | CAS-119-10-8 | J154.679A | FT-0619008 | J-004066 | UNII-3B4205T5ZM | 3-nitro-4-methoxytoluene | Tox21_201221 | AJ-797/43492807 | NCGC0025877

Storage

Room temperature

Shipped In

Normal

Descripción general

Nucleophilic substitution reactions of 4-methyl-2-nitroanisole in neat cyclohexylamine and piperidine have been reported

Specifications

Sinónimos

Methyl 2-nitro-p-tolyl ether | Anisole, 4-methyl-2-nitro- | EINECS 204-296-4 | 2-METHOXY-5-METHYL-1-NITROBENZENE | CAS-119-10-8 | J154.679A | FT-0619008 | J-004066 | UNII-3B4205T5ZM | 3-nitro-4-methoxytoluene | Tox21_201221 | AJ-797/43492807 | NCGC0025877

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

Pubchem Sid

504754114

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504754114

Sonrisas canónicas

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

IUPAC Name

1-methoxy-4-methyl-2-nitrobenzene

InChIKey

LGNMURXRPLMVJI-UHFFFAOYSA-N

INCHI

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

Isómeros SMILES

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

WGK Alemania

3

Peso molecular

167.16

Beilstein

6412

Reaxy-Rn

1869307

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1869307&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Índice de refracción: 1.557
• Punto de inflamación (°F): 235.4 °F
• Punto de inflamación (°C): 113 °C
• Punto de ebullición (°C): 154 °C/14 mmHg
• Punto de fusión (°C): 8-9°C
• Peso molecular: 167.160 g/mol
• XLogP3: 2.100
• 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

Preguntas frecuentes

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). 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 119-10-8, the molecular formula is C8H9NO3, and the molecular weight is 167.16 g/mol. InChIKey LGNMURXRPLMVJI-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.