Aniline - AR, ≥99.5% , CAS No.62-53-3

CAS: 62-53-3 Cat. No.: A112120 分子式: C₆H₅NH₂ 分子量: 93.13 Beilstein Registry Number: 605631 EC番号: 200-539-3

グレード＆純度 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

概要

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.

仕様

同義語

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

仕様と純度

AR, ≥99.5%

生化学的・生理学的メカニズム

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

保管条件

Room temperature,Argon charged

入荷

FedEx DG Service

等級

AR

純度

≥99.5%

名前と識別子

パブケム・シド

508816444

カノニカル・スマイル

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

異性体SMILES

C1=CC=C(C=C1)N

WGKドイツ

1

UN番号

1547

包装グループ

II

分子量

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
    • 分類 Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

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MAOA Tclin Monoamine oxidase A (11911 Activities)

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MAOB Tclin Monoamine oxidase B (8835 Activities)

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CYP1B1 Tchem Cytochrome P450 1B1 (1148 Activities)

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CYP1A1 Tchem Cytochrome P450 1A1 (1169 Activities)

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UGT1A4 Tbio UDP-glucuronosyltransferase 1A4 (288 Activities)

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CYP2E1 Tchem Cytochrome P450 2E1 (2174 Activities)

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E Lysozyme (95 Activities)

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Plasma (328 Activities)

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作用メカニズム

化学的性質と物理的性質

• 溶解度: Miscible with water.
• 感度: Air & Light Sensitive，Hygroscopic
• 屈折率: 1.5863
• 引火点（°C）: 76℃
• 沸点（°C）: 184-186°C
• 融点（°C）: -6°C
• 分子量: 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