4-Methyl-3-nitrobenzyl chloride - ≥97% , CAS No.84540-59-0

CAS: 84540-59-0 Cat. No.: M336306 Molecular Weight: 185.61 EC Number: 283-154-3

GRADE & PURITY ≥97%

Synonyms

Benzene, 4-(chloromethyl)-1-methyl-2-nitro- | 4-Methyl-3-nitrobenzyl chloride, 97% | 4-Methyl-3-nitrobenzylchloride | AKOS006230039 | FT-0641969 | EN300-175211 | EINECS 283-154-3 | 4-Methyl-3-nitrobenzyl chloride | N12005 | 4-chloromethyl-1-methyl-2-nitro

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

Benzene, 4-(chloromethyl)-1-methyl-2-nitro- | 4-Methyl-3-nitrobenzyl chloride, 97% | 4-Methyl-3-nitrobenzylchloride | AKOS006230039 | FT-0641969 | EN300-175211 | EINECS 283-154-3 | 4-Methyl-3-nitrobenzyl chloride | N12005 | 4-chloromethyl-1-methyl-2-nitro

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)CCl)[N+](=O)[O-]
• IUPAC Name: 4-(chloromethyl)-1-methyl-2-nitrobenzene
• InChIKey: DLTKEOYTIZIUKD-UHFFFAOYSA-N
• INCHI: 1S/C8H8ClNO2/c1-6-2-3-7(5-9)4-8(6)10(11)12/h2-4H,5H2,1H3
• Isomeric SMILES: CC1=C(C=C(C=C1)CCl)[N+](=O)[O-]
• WGK Germany: 3
• Molecular Weight: 185.61
• Reaxy-Rn: 2443777
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2443777&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitrotoluenes 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 - Nitrotoluene - Nitroaromatic compound - Benzyl chloride - Benzyl halide - Toluene - 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 - Organopnictogen compound - Organonitrogen compound - Organochloride - Alkyl chloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Sensitivity: light sensitive
• Refractive Index: n20D1.57 (Predicted)
• Boil Point(°C): 87-88° C (lit.) at 0.05 mmHg
• Melt Point(°C): 48-50° C (lit.)
• Molecular Weight: 185.610 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 185.024 Da
• Monoisotopic Mass: 185.024 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 169.000
• 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