p-Nitrotoluene Standard - ≥99% , CAS No.99-99-0

CAS: 99-99-0 Cat. No.: N104645 Fórmula: C₇H₇NO₂ Peso molecular: 137.14 Beilstein Registry Number: 1906911 Número EC: 202-808-0

CALIDAD & PUREZA ≥99%

Synonyms

4-NITROPHENYLMETHANE | p-Methylnitrobenzene | 4-Methylnitrobenzene | CCRIS 2313 | NCGC00259015-01 | SCHEMBL7147554 | Z104476692 | p-Nitrotoluene | BS-42204 | EC 202-808-0 | F0001-2342 | NCGC00090790-02 | 4-Nitrotoluene, purum, >=98.0% (GC) | E88IMG14EX |

Storage

Room temperature

Shipped In

FedEx DG Service

Especificaciones

Sinónimos

4-NITROPHENYLMETHANE | p-Methylnitrobenzene | 4-Methylnitrobenzene | CCRIS 2313 | NCGC00259015-01 | SCHEMBL7147554 | Z104476692 | p-Nitrotoluene | BS-42204 | EC 202-808-0 | F0001-2342 | NCGC00090790-02 | 4-Nitrotoluene, purum, >=98.0% (GC) | E88IMG14EX |

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

FedEx DG Service

Pureza

≥99%

Nombres e identificadores

Pubchem Sid

488180451

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180451

Sonrisas canónicas

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

IUPAC Name

1-methyl-4-nitrobenzene

InChIKey

ZPTVNYMJQHSSEA-UHFFFAOYSA-N

INCHI

1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3

Isómeros SMILES

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

WGK Alemania

2

RTECS

XT3325000

Número ONU

1664

Grupo de embalaje

II

Peso molecular

137.14

Beilstein

1906911

Reaxy-Rn

1906911

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1906911&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: Nitrobenzenes
• Alternative Parents: Nitrotoluenes Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Toluene - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• External Descriptors: a small molecule

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)

ACHE Tclin Acetylcholinesterase (1 Activities)

Discover Target: ACHE

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

Discover Target: HSD17B10

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Insoluble in water; Degree of Solubility in water: 0.35 g/l 20 °C; Soluble in Ether,Acetone,Chloroform,Alcohol,Benzene
• Sensibilidad: Moisture sensitive.
• Índice de refracción: 1.5332
• Punto de inflamación (°C): 106℃
• Punto de ebullición (°C): 238°C
• Punto de fusión (°C): 53-54°C
• Peso molecular: 137.140 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 137.048 Da
• Monoisotopic Mass: 137.048 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 122.000
• 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?

This product is supplied at ≥99% 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 99-99-0, the molecular formula is C7H7NO2, and the molecular weight is 137.14 g/mol. InChIKey ZPTVNYMJQHSSEA-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.