2-Bromo-4-methyl-1-nitrobenzene - ≥98% , CAS No.40385-54-4

CAS: 40385-54-4 Cat. No.: B589021 Molecular Weight: 216.03 EC Number: 964-928-6

GRADE & PURITY ≥98%

Synonyms

Benzene, 2-bromo-4-methyl-1-nitro- | AKOS005266439 | EN300-98916 | JXNZCXHQQAUHBJ-UHFFFAOYSA-N | AC-907/25004621 | CL8897 | DTXSID10429086 | MFCD00234267 | A873359 | SY103787 | AS-19865 | SCHEMBL2970916 | FT-0748229 | 3-Bromo-4-nitrotoluene | 3-bromo-4-ni

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

Benzene, 2-bromo-4-methyl-1-nitro- | AKOS005266439 | EN300-98916 | JXNZCXHQQAUHBJ-UHFFFAOYSA-N | AC-907/25004621 | CL8897 | DTXSID10429086 | MFCD00234267 | A873359 | SY103787 | AS-19865 | SCHEMBL2970916 | FT-0748229 | 3-Bromo-4-nitrotoluene | 3-bromo-4-ni

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504764785
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764785
• Canonical Smiles: CC1=CC(=C(C=C1)[N+](=O)[O-])Br
• IUPAC Name: 2-bromo-4-methyl-1-nitrobenzene
• InChIKey: JXNZCXHQQAUHBJ-UHFFFAOYSA-N
• INCHI: 1S/C7H6BrNO2/c1-5-2-3-7(9(10)11)6(8)4-5/h2-4H,1H3
• Isomeric SMILES: CC1=CC(=C(C=C1)[N+](=O)[O-])Br
• Molecular Weight: 216.03
• Reaxy-Rn: 2328191
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2328191&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 Bromobenzenes Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organobromides Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Bromobenzene - Halobenzene - Toluene - Aryl bromide - Aryl halide - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic salt - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic cation - 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

• Molecular Weight: 216.030 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 214.958 Da
• Monoisotopic Mass: 214.958 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 157.000
• 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