1-(Chloromethyl)-3,5-dinitrobenzene - ≥97% , CAS No.74367-78-5

CAS: 74367-78-5 Cat. No.: C304536 Peso molecular: 216.58 Número EC: 277-841-7

GRADE & PURITY ≥97%

Synonyms

Toluene, .alpha.-chloro-3,5-dinitro- | 3,5-Dinitrobenzyl chloride | Toluene, alpha-chloro-3,5-dinitro- | 1-Chloromethyl-3,5-dinitrobenzene | EINECS 277-841-7 | InChI=1/C7H5ClN2O4/c8-4-5-1-6(9(11)12)3-7(2-5)10(13)14/h1-3H,4H2 | (5-PHENYL-TETRAZOL-2-YL)-ACE

Storage

Store at 2-8°C

Shipped In

Wet ice

Descripción general

3,5-Dinitrobenzyl chloride was used in the synthesis of double-spanned double cavity calix[4]arenesand 3,5-dinitrobenzylamines. It also was used in fluorescence flow immunoassay for determination of 4-nitrophenol

Specifications

Sinónimos

Toluene, .alpha.-chloro-3, 5-dinitro- | 3, 5-Dinitrobenzyl chloride | Toluene, alpha-chloro-3, 5-dinitro- | 1-Chloromethyl-3, 5-dinitrobenzene | EINECS 277-841-7 | InChI=1/C7H5ClN2O4/c8-4-5-1-6(9(11)12)3-7(2-5)10(13)14/h1-3H, 4H2 | (5-PHENYL-TETRAZOL-2-YL)-ACE

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504756231
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756231
• Sonrisas canónicas: C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CCl
• IUPAC Name: 1-(chloromethyl)-3,5-dinitrobenzene
• InChIKey: SMJODKZAFKWUJG-UHFFFAOYSA-N
• INCHI: 1S/C7H5ClN2O4/c8-4-5-1-6(9(11)12)3-7(2-5)10(13)14/h1-3H,4H2
• Isómeros SMILES: C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CCl
• Número ONU: 3261
• Grupo de embalaje: II
• Peso molecular: 216.58
• Reaxy-Rn: 2506587
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2506587&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Benzyl chlorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Benzyl halide - Benzyl chloride - 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 chloride - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organochloride - Organopnictogen compound - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Punto de fusión (°C): 79-82°C
• Peso molecular: 216.580 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 215.994 Da
• Monoisotopic Mass: 215.994 Da
• Topological Polar Surface Area: 91.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 215.000
• 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