2-Nitroaniline - analytical standard, ≥99.5% , CAS No.88-74-4

CAS: 88-74-4 Cat. No.: N108457 Formula: C₆H₆N₂O₂ Molecular Weight: 138.13 Beilstein Registry Number: 509275 EC Number: 201-855-4

GRADE & PURITY Analytical standard, ≥99.5%

Synonyms

Brentamine Fast Orange GR Base | o-Nitroaniline | o-nitro-aniline | 1-Amino-2-nitrobenzene | DTXSID1025726 | Azogene Fast Orange GR | CI 37025 | Azoene Fast Orange GR Base | Azoic Diazo Component 6 | CI Azoic Diazo Component 6 | NCGC00259920-01 | o-Aminon

Storage

Protected from light,Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

Brentamine Fast Orange GR Base | o-Nitroaniline | o-nitro-aniline | 1-Amino-2-nitrobenzene | DTXSID1025726 | Azogene Fast Orange GR | CI 37025 | Azoene Fast Orange GR Base | Azoic Diazo Component 6 | CI Azoic Diazo Component 6 | NCGC00259920-01 | o-Aminon

Specifications & Purity

analytical standard, ≥99.5%

Storage

Protected from light,Room temperature

Shipped In

FedEx DG Service

Grade

Analytical standard

Purity

≥99.5%

Names and Identifiers

Pubchem Sid

504751209

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751209

Canonical Smiles

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

IUPAC Name

2-nitroaniline

InChIKey

DPJCXCZTLWNFOH-UHFFFAOYSA-N

INCHI

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

Isomeric SMILES

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

WGK Germany

1

RTECS

BY6650000

UN Number

1661

Packing Group

II

Molecular Weight

138.13

Beilstein

509275

Reaxy-Rn

509275

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=509275&ln=

Taxonomic Classification

Taxonomy Tree

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

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

Associated Targets(Human)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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

CXCL8 Tchem Interleukin-8 (642 Activities)

Discover Target: CXCL8

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

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive.
• Boil Point(°C): 284°C
• Melt Point(°C): 70-74°C
• Molecular Weight: 138.120 g/mol
• XLogP3: 1.900
• 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