2-Nitrobenzaldehyde - ≥99% , CAS No.552-89-6

CAS: 552-89-6 Cat. No.: N104170 Formula: C₇H₅NO₃ Peso molecolare: 151.12 Beilstein Registry Number: 742624 Numero EC: 209-025-3

GRADE & PURITY ≥99%

Synonyms

Nitrobenzaldehyde | MFCD00007132 | o-Nitrobenzaldehyde | 48B18Q9B8E | 2-FORMYLNITROBENZENE | NSC-5713 | DTXSID0022060 | CHEBI:66927 | o-NBA | nitro benzaldehyde

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Panoramica

The 2-Nitrobenzyl group of 2-nitrobenzaldehyde is photolabile that can be cleaved when exposed to UV-light.

Specifications

Sinonimi

Nitrobenzaldehyde | MFCD00007132 | o-Nitrobenzaldehyde | 48B18Q9B8E | 2-FORMYLNITROBENZENE | NSC-5713 | DTXSID0022060 | CHEBI:66927 | o-NBA | nitro benzaldehyde

Specifiche e purezza

≥99%

Condizioni di conservazione di stoccaggio

Protected from light,Room temperature,Argon charged

Spedito in

Normal

Purezza

≥99%

Nomi e identificatori

• Pubchem Sid: 488181258
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181258
• Sorrisi canonici: C1=CC=C(C(=C1)C=O)[N+](=O)[O-]
• IUPAC Name: 2-nitrobenzaldehyde
• InChIKey: CMWKITSNTDAEDT-UHFFFAOYSA-N
• INCHI: 1S/C7H5NO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H
• Isomeri SMILES: C1=CC=C(C(=C1)C=O)[N+](=O)[O-]
• WGK Germania: 3
• RTECS: CU7300000
• Peso molecolare: 151.12
• Beilstein: 742624
• Reaxy-Rn: 742624
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=742624&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzaldehydes
• Alternative Parents: Nitroaromatic compounds Benzoyl derivatives Benzaldehydes Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzaldehyde - Benzaldehyde - Nitroaromatic compound - Benzoyl - Aryl-aldehyde - 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 oxide - Organooxygen compound - Organonitrogen compound - Aldehyde - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as nitrobenzaldehydes. These are nitrobenzenes that carry an aldehyde group at any position of the benzene ring.
• 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

Obiettivi associati (umani)

SLC6A1 Tclin GABA transporter 1 (308 Activities)

Discover Target: SLC6A1

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

MPO Tchem Myeloperoxidase (1002 Activities)

Discover Target: MPO

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

Obiettivi associati (non umani)

Salmonella typhimurium (15756 Activities)

Explore this target

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Insoluble in water.
• Sensibilità: Light and air sensitive
• Punto di infiammabilità (°F): >230 °F
• Punto di infiammabilità (°C): >110℃
• Punto di ebollizione (°C): 153 °C23 mm Hg(lit.)
• Punto di fusione (°C): 41.0 to 46.0 °C
• Peso molecolare: 151.120 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 151.027 Da
• Monoisotopic Mass: 151.027 Da
• Topological Polar Surface Area: 62.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 164.000
• 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

Riferimenti

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