Aniline - AR, ≥99.5% , CAS No.62-53-3

CAS: 62-53-3 Cat. No.: A112120 Fórmula: C₆H₅NH₂ Peso molecular: 93.13 Beilstein Registry Number: 605631 Número EC: 200-539-3

CALIDAD & PUREZA AR, ≥99.5%

Synonyms

Fentanyl impurity F | A833829 | ANILINE [USP-RS] | Aniline, JIS special grade, >=99.0% | NCGC00091297-01 | Anilinum | Anyvim | SR-01000944923-1 | UN 1547 | Aniline, ACS reagent, >=99.5% | DTXCID9090 | NCGC00257899-01 | Rcra waste number U012 | Trimethopri

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Descripción general

Aniline is an aromatic primary amine used as a reactant in the synthesis of organic intermediates such as 3-chloro-N-phenylpyridin-2-amine, (Z)-methyl 3-(phenylamino)but-2-enoic acid, 2-iodo-N-phenylbenzamide, 2,4-dichloroquinoline, and N-(2-propyl)aniline.

Especificaciones

Sinónimos

Fentanyl impurity F | A833829 | ANILINE [USP-RS] | Aniline, JIS special grade, >=99.0% | NCGC00091297-01 | Anilinum | Anyvim | SR-01000944923-1 | UN 1547 | Aniline, ACS reagent, >=99.5% | DTXCID9090 | NCGC00257899-01 | Rcra waste number U012 | Trimethopri

Especificaciones y pureza

AR, ≥99.5%

Mecanismos bioquímicos y fisiológicos

The acute toxicity of aniline involves its activation in vivo to 4-hydroxyaniline and adduct formation with hemoglobin. In erythrocytes, this is associated with the release of iron and accumulation of methemoglobin and the development of hemolytic anemia

Condiciones de almacenamiento de almacenamiento

Room temperature,Argon charged

Enviado en

FedEx DG Service

Grado

AR

Pureza

≥99.5%

Nombres e identificadores

Pubchem Sid

508816444

Sonrisas canónicas

C1=CC=C(C=C1)N

IUPAC Name

aniline

InChIKey

PAYRUJLWNCNPSJ-UHFFFAOYSA-N

INCHI

1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2

Isómeros SMILES

C1=CC=C(C=C1)N

WGK Alemania

1

Número ONU

1547

Grupo de embalaje

II

Peso molecular

93.13

Beilstein

605631

Reaxy-Rn

605631

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=605631&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• External Descriptors: an arylamine

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)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

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

MAOB Tclin Monoamine oxidase B (8835 Activities)

Discover Target: MAOB

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

CYP1B1 Tchem Cytochrome P450 1B1 (1148 Activities)

Discover Target: CYP1B1

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

CYP1A1 Tchem Cytochrome P450 1A1 (1169 Activities)

Discover Target: CYP1A1

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

UGT1A4 Tbio UDP-glucuronosyltransferase 1A4 (288 Activities)

Discover Target: UGT1A4

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

CYP2E1 Tchem Cytochrome P450 2E1 (2174 Activities)

Discover Target: CYP2E1

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

Lithobates pipiens (29 Activities)

Explore this target

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

HT-22 (3261 Activities)

Explore this target

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

E Lysozyme (95 Activities)

Discover Target: E

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

Plasma (328 Activities)

Explore this target

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

Colon (26 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Miscible with water.
• Sensibilidad: Air & Light Sensitive，Hygroscopic
• Índice de refracción: 1.5863
• Punto de inflamación (°C): 76℃
• Punto de ebullición (°C): 184-186°C
• Punto de fusión (°C): -6°C
• Peso molecular: 93.130 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 93.0578 Da
• Monoisotopic Mass: 93.0578 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 46.100
• 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