Aniline - AR, ≥99.5% , CAS No.62-53-3

CAS: 62-53-3 Cat. No.: A112120 Formula: C₆H₅NH₂ Molecular Weight: 93.13 Beilstein Registry Number: 605631 EC Number: 200-539-3

GRADE & PURITY 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

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Overview

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.

Specifications

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

Specifications & Purity

AR, ≥99.5%

Biochemical and Physiological Mechanisms

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

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Grade

AR

Purity

≥99.5%

Names and Identifiers

Pubchem Sid

508816444

Canonical Smiles

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

Isomeric SMILES

C1=CC=C(C=C1)N

WGK Germany

1

UN Number

1547

Packing Group

II

Molecular Weight

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(Human)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

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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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Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

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Lithobates pipiens (29 Activities)

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HT-22 (3261 Activities)

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E Lysozyme (95 Activities)

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Plasma (328 Activities)

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Colon (26 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Miscible with water.
• Sensitivity: Air & Light Sensitive，Hygroscopic
• Refractive Index: 1.5863
• Flash Point(°C): 76℃
• Boil Point(°C): 184-186°C
• Melt Point(°C): -6°C
• Molecular Weight: 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