3,5-Dinitrobenzotrifluoride - ≥99% , CAS No.401-99-0

CAS: 401-99-0 Cat. No.: D102114 Summenformel: C₇H₃F₃N₂O₄ Molekulargewicht: 236.1 Beilstein Registry Number: 2058079 EG-Nummer: 206-935-2

GRADE & PURITY ≥99%

Synonyms

AI3-28908 | 1,3-Dinitro-5-trifluoromethyl-benzene | AKOS001022943 | MFCD00007233 | 3,5-Dinitrobenzotrifluoride, 99% | 3,5-Dinitro-alpha,alpha,alpha-trifluorotoluene | EINECS 206-935-2 | EN300-16857 | PS-10451 | alpha,alpha,alpha-Trifluoro-3,5-dinitrotolue

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

AI3-28908 | 1,3-Dinitro-5-trifluoromethyl-benzene | AKOS001022943 | MFCD00007233 | 3,5-Dinitrobenzotrifluoride, 99% | 3,5-Dinitro-alpha,alpha,alpha-trifluorotoluene | EINECS 206-935-2 | EN300-16857 | PS-10451 | alpha,alpha,alpha-Trifluoro-3,5-dinitrotolue

Spezifikationen & Reinheit

≥99%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥99%

Namen und Kennungen

Pubchem Sid

488187704

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488187704

Kanonisches Lächeln

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

IUPAC Name

1,3-dinitro-5-(trifluoromethyl)benzene

InChIKey

QZADIXWDDVQVKM-UHFFFAOYSA-N

INCHI

1S/C7H3F3N2O4/c8-7(9,10)4-1-5(11(13)14)3-6(2-4)12(15)16/h1-3H

Isomere SMILES

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

WGK Deutschland

3

Molekulargewicht

236.1

Beilstein

2058079

Reaxy-Rn

2058079

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2058079&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Nitrobenzene - Nitroaromatic compound - 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 - Alkyl halide - Organonitrogen compound - Organofluoride - Alkyl fluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Flammpunkt (°F): 230 °F
• Flammpunkt (°C): >110°
• Siedepunkt (°C): 129 °C/9 mmHg
• Schmelzpunkt (°C): 47-51°C
• Molekulargewicht: 236.100 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 0
• Exact Mass: 236.004 Da
• Monoisotopic Mass: 236.004 Da
• Topological Polar Surface Area: 91.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 273.000
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 401-99-0, the molecular formula is C7H3F3N2O4, and the molecular weight is 236.1 g/mol. InChIKey QZADIXWDDVQVKM-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.