4-Nitroaniline - AR, ≥99% , CAS No.100-01-6

CAS: 100-01-6 Cat. No.: N111641 분자식: C₆H₆N₂O₂ 분자량: 138.12 Beilstein Registry Number: 508690 EC 번호: 202-810-1

GRADE & PURITY AR, ≥99%

Synonyms

DTXSID8020961 | InChI=1/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H | NCGC00091426-02 | 4-Nitroaniline, >=99% | Fast Red GG Salt | MFCD00007858 | Nitrazol CF extra | p-Nitroaniline | Fast Red Salt 2J | Red 2G Base | SMR001372024 | 4-Nitroaniline, 99% | CHEB

Storage

Room temperature

Shipped In

FedEx DG Service

개요

A common chromophore and potentially useful syntetic reagent.

Specifications

동의어

DTXSID8020961 | InChI=1/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H | NCGC00091426-02 | 4-Nitroaniline, >=99% | Fast Red GG Salt | MFCD00007858 | Nitrazol CF extra | p-Nitroaniline | Fast Red Salt 2J | Red 2G Base | SMR001372024 | 4-Nitroaniline, 99% | CHEB

사양 및 순도

AR, ≥99%

생화학 및 생리적 메커니즘

4-Nitroaniline forms molecular adducts with 4-amino benzoic acid. It reacts with nitrite ion in hydrochloric acid medium to form 4-nitrophenyldiazonium chloride, which couples with naphth-1-ol in alkaline medium to give a purple azo dye. Photocatalytic de

보관 조건

Room temperature

배송

FedEx DG Service

등급

AR

순수함

≥99%

이름과 식별자

Pubchem Sid

508813299

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508813299

정식 스마일

C1=CC(=CC=C1N)[N+](=O)[O-]

IUPAC Name

4-nitroaniline

InChIKey

TYMLOMAKGOJONV-UHFFFAOYSA-N

INCHI

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

이성체 SMILES

C1=CC(=CC=C1N)[N+](=O)[O-]

WGK 독일

2

RTECS

BY7000000

UN 번호

1661

포장 그룹

II

분자량

138.12

Beilstein

508690

Reaxy-Rn

508690

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=508690&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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 zwitterions 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 - Organic zwitterion - Primary amine - Organonitrogen compound - Amine - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 설명: 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

관련 대상(인간)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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AR Tclin Androgen Receptor (11781 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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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

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Lymphoblastoid cell (5959 Activities)

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GMNN Tbio Geminin (128009 Activities)

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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

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ATXN2 Tbio Ataxin-2 (54410 Activities)

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관련 대상(비인간)

PREP Prolyl endopeptidase (14 Activities)

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Plasmodium falciparum (966862 Activities)

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Rattus norvegicus (775804 Activities)

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GCN5 Histone acetyltransferase GCN5 (89 Activities)

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Colon (26 Activities)

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TGR Thioredoxin glutathione reductase (28579 Activities)

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

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in hot water and alcohol.
• 감도: Moisture sensitive.
• 발화점(°C): 199 °C
• 끓는점(°C): 332 °C
• 녹는점(°C): 146°C
• 분자량: 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: 124.000
• 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