3-Nitroaniline - ≥98% , CAS No.99-09-2

CAS: 99-09-2 Cat. No.: N103977 Fórmula: C₆H₆N₂O₂ Peso molecular: 138.13 Beilstein Registry Number: 636962 Número EC: 202-729-1

GRADE & PURITY ≥98%

Synonyms

NCGC00091126-02 | 3-Nitroaniline | 3-NITRO-ANILINE | 3-Nitrophenylamine | 3-Nitro-phenylamine | MLS002415745 | N0117 | Devol Orange R | Fast Orange R Salt | C.I. 37030 | Tox21_200386 | HSDB 2570 | MLS000517063 | CM50SM561T | M-NITROANILINE [MI] | SCHEMBL1

Storage

Protected from light,Room temperature

Shipped In

FedEx DG Service

Specifications

Sinónimos

NCGC00091126-02 | 3-Nitroaniline | 3-NITRO-ANILINE | 3-Nitrophenylamine | 3-Nitro-phenylamine | MLS002415745 | N0117 | Devol Orange R | Fast Orange R Salt | C.I. 37030 | Tox21_200386 | HSDB 2570 | MLS000517063 | CM50SM561T | M-NITROANILINE [MI] | SCHEMBL1

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Protected from light,Room temperature

Enviado en

FedEx DG Service

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

504751339

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751339

Sonrisas canónicas

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

IUPAC Name

3-nitroaniline

InChIKey

XJCVRTZCHMZPBD-UHFFFAOYSA-N

INCHI

1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2

Isómeros SMILES

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

WGK Alemania

2

RTECS

BY6825000

Número ONU

1661

Grupo de embalaje

II

Peso molecular

138.13

Beilstein

636962

Reaxy-Rn

636962

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=636962&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: Nitroaromatic compounds Aniline and substituted anilines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Aniline or substituted anilines - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Primary amine - Organonitrogen compound - Amine - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - 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: 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

Objetivos asociados (humanos)

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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Homo sapiens (32628 Activities)

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Lymphoblastoid cell (5959 Activities)

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

Discover Target: APEX1

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

Objetivos asociados (no humanos)

Plasmodium falciparum (966862 Activities)

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Colon (26 Activities)

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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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Insoluble in water; Degree of Solubility in water: 0.89 g/l 25 °C; Soluble in Ether,Acetone,Alcohol
• Sensibilidad: Light sensitive.
• Punto de inflamación (°F): 384.8 °F
• Punto de inflamación (°C): 196 °C
• Punto de ebullición (°C): 306℃
• Punto de fusión (°C): 112-114℃
• Peso molecular: 138.120 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 138.043 Da
• Monoisotopic Mass: 138.043 Da
• Topological Polar Surface Area: 71.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 132.000
• 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 ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature, protected from light. The material is light-sensitive — keep it in its original opaque or amber container.

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 99-09-2, the molecular formula is C6H6N2O2, and the molecular weight is 138.13 g/mol. InChIKey XJCVRTZCHMZPBD-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.