2-Methyl-5-nitrobenzotrifluoride - ≥98% , CAS No.89976-12-5

CAS: 89976-12-5 Cat. No.: M187937 Molecular Weight: 205.1 EC Number: 806-491-5

GRADE & PURITY ≥98%

Synonyms

4-Nitro-2-(trifluoromethyl)toluene | 2-Methyl-5-nitrobenzotrifluoride | CL8839 | BENZENE, 1-METHYL-4-NITRO-2-(TRIFLUOROMETHYL)- | o-Xylene, alpha1,alpha1,alpha1-trifluoro-5-nitro- | 1-Methyl-4-nitro-2-trifluoromethylbenzene | 1-Methyl-4-nitro-2-trifluorom

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

4-Nitro-2-(trifluoromethyl)toluene | 2-Methyl-5-nitrobenzotrifluoride | CL8839 | BENZENE, 1-METHYL-4-NITRO-2-(TRIFLUOROMETHYL)- | o-Xylene, alpha1, alpha1, alpha1-trifluoro-5-nitro- | 1-Methyl-4-nitro-2-trifluoromethylbenzene | 1-Methyl-4-nitro-2-trifluorom

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488193642
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193642
• Canonical Smiles: CC1=C(C=C(C=C1)[N+](=O)[O-])C(F)(F)F
• IUPAC Name: 1-methyl-4-nitro-2-(trifluoromethyl)benzene
• InChIKey: SVQCVQCIZWSPPX-UHFFFAOYSA-N
• INCHI: 1S/C8H6F3NO2/c1-5-2-3-6(12(13)14)4-7(5)8(9,10)11/h2-4H,1H3
• Isomeric SMILES: CC1=C(C=C(C=C1)[N+](=O)[O-])C(F)(F)F
• Molecular Weight: 205.1
• Reaxy-Rn: 2506013
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2506013&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Nitrotoluenes 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 - Nitrotoluene - Nitroaromatic compound - Toluene - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organofluoride - Organopnictogen compound - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Sensitivity: Moisture Sensitive
• Flash Point(°C): 87 °C
• Melt Point(°C): 39 °C
• Molecular Weight: 205.130 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 205.035 Da
• Monoisotopic Mass: 205.035 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 224.000
• 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