4-Nitro-O-Xylene - ≥99% , CAS No.99-51-4

CAS: 99-51-4 Cat. No.: N105960 Summenformel: C₈H₉NO₂ Molekulargewicht: 151.16 Beilstein Registry Number: 2043245 EG-Nummer: 202-761-6

GRADE & PURITY ≥99%

Synonyms

AKOS000120608 | EC 202-761-6 | Q27277994 | 4-Nitro-1,2-dimethylbenzene | NCGC00091347-03 | 1,2-Dimethyl-4-nitrobenzene, 99% | EN300-21077 | p-Nitro-o-xylene | 1,2-DIMETHYL-4-NITROBENZENE | 1,2-dimethyl-4-nitro-benzene | Benzene,2-dimethyl-4-nitro- | BS-42

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyme

AKOS000120608 | EC 202-761-6 | Q27277994 | 4-Nitro-1,2-dimethylbenzene | NCGC00091347-03 | 1,2-Dimethyl-4-nitrobenzene, 99% | EN300-21077 | p-Nitro-o-xylene | 1,2-DIMETHYL-4-NITROBENZENE | 1,2-dimethyl-4-nitro-benzene | Benzene,2-dimethyl-4-nitro- | BS-42

Spezifikationen & Reinheit

≥99%

Storage

Room temperature

Verschickt in

FedEx DG Service

Reinheit

≥99%

Namen und Kennungen

• Pubchem Sid: 504751345
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751345
• Kanonisches Lächeln: CC1=C(C=C(C=C1)[N+](=O)[O-])C
• IUPAC Name: 1,2-dimethyl-4-nitrobenzene
• InChIKey: HFZKOYWDLDYELC-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3
• Isomere SMILES: CC1=C(C=C(C=C1)[N+](=O)[O-])C
• WGK Deutschland: 2
• UN-Nummer: 1665
• Verpackungsgruppe: II
• Molekulargewicht: 151.16
• Beilstein: 2043245
• Reaxy-Rn: 2043245
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2043245&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitrotoluenes o-Xylenes Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitrotoluene - Nitroaromatic compound - O-xylene - Xylene - 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 - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Beschreibung: 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

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TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

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RXRA Tclin Retinoid X receptor alpha (3637 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Gefrierpunkt (°C): 28 °C
• Flammpunkt (°F): 235.4 °F
• Flammpunkt (°C): 113 °C
• Schmelzpunkt (°C): 28 °C
• Molekulargewicht: 151.160 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 151.063 Da
• Monoisotopic Mass: 151.063 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 153.000
• 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

Referenzen

1. Meng Li Liu, Bin Bin Chen, Ze Xi Liu, Cheng Zhi Huang.  (2016)  Highly selective and sensitive detection of 2,4,6-trinitrophenol by using newly developed blue–green photoluminescent carbon nanodots.  TALANTA,      [PMID:27769497] [10.1016/j.talanta.2016.08.046]