2-Nitroanisole - ≥98% , CAS No.91-23-6

CAS: 91-23-6 Cat. No.: N108657 Fórmula: C₇H₇NO₃ Peso molecular: 153.14 Beilstein Registry Number: 1868032 Número EC: 202-052-1

GRADE & PURITY ≥98%

Synonyms

1-Ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-1-oxido-4-oxo-quinolin-1-ium-3-carboxylic acid | O-NITROANISOLE [MI] | AI3-00230 | NCGC00091551-01 | NCI-C60388 | O-NITROANISOLE | DTXCID70962 | EINECS 202-052-1 | HSDB 5186 | ZRE7HLZ17K | AS-30080 | 2-Nitroanis

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Sinónimos

1-Ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-1-oxido-4-oxo-quinolin-1-ium-3-carboxylic acid | O-NITROANISOLE [MI] | AI3-00230 | NCGC00091551-01 | NCI-C60388 | O-NITROANISOLE | DTXCID70962 | EINECS 202-052-1 | HSDB 5186 | ZRE7HLZ17K | AS-30080 | 2-Nitroanis

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

FedEx DG Service

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488180262
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180262
• Sonrisas canónicas: COC1=CC=CC=C1[N+](=O)[O-]
• IUPAC Name: 1-methoxy-2-nitrobenzene
• InChIKey: CFBYEGUGFPZCNF-UHFFFAOYSA-N
• INCHI: 1S/C7H7NO3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3
• Isómeros SMILES: COC1=CC=CC=C1[N+](=O)[O-]
• WGK Alemania: 3
• RTECS: BZ8790000
• Número ONU: 2730(liquid)3458(solid)
• Grupo de embalaje: III
• Peso molecular: 153.14
• Beilstein: 1868032
• Reaxy-Rn: 1868032
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1868032&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: 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 - Phenoxy compound - Nitroaromatic compound - Anisole - Phenol ether - 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 - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - 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: 2-nitroanisoles

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

Objetivos asociados (humanos)

RXRA Tclin Retinoid X receptor alpha (3637 Activities)

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CXCL8 Tchem Interleukin-8 (642 Activities)

Discover Target: CXCL8

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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Lymphoblastoid cell (5959 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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Objetivos asociados (no humanos)

Salmonella typhimurium (15756 Activities)

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Plasmodium falciparum (966862 Activities)

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Rattus norvegicus (775804 Activities)

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TGR Thioredoxin glutathione reductase (28579 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility in water: Practically Insoluble; Degree of Solubility in water: 1,690 mg/l 30 °C; Soluble in Ether,Alcohol
• Sensibilidad: Air Sensitive
• Punto de congelación (°C): 9 °C
• Índice de refracción: 1.562
• Punto de inflamación (°F): >110℃
• Punto de inflamación (°C): >110℃
• Punto de ebullición (°C): 277°C
• Punto de fusión (°C): 9.4°C
• Peso molecular: 153.140 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 153.043 Da
• Monoisotopic Mass: 153.043 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 143.000
• 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

Referencias

1. Dai Ying, Zhang Anyun.  (2014)  Extraction equilibrium and thermodynamics of cesium with a new derivative of calix[4]biscrown.  JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY,  302  (1): (575-581).  [PMID:] [10.1007/s10967-014-3287-7]

Preguntas frecuentes

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 is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

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

The CAS Number is 91-23-6, the molecular formula is C7H7NO3, and the molecular weight is 153.14 g/mol. InChIKey CFBYEGUGFPZCNF-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.