1-bromo-5-chloro-2-methyl-3-nitro-benzene - ≥97% , CAS No.885518-95-6

CAS: 885518-95-6 Cat. No.: B634922 Molecular Weight: 250.48 PubChem CID: 24728096

GRADE & PURITY ≥97%

Synonyms

MFCD07781347 | 2-Bromo-4-chloro-6-nitrotoluene | 1-Bromo-5-chloro-2-methyl-3-nitrobenzene | 1-bromo-5-chloro-2-methyl-3-nitro-benzene | DTXSID20646161 | PB48472 | AKOS015888303 | SY005442 | FT-0730581 | A861832 | PONMYPMRWXBYEV-UHFFFAOYSA-N | AS-32420 | S

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD07781347 | 2-Bromo-4-chloro-6-nitrotoluene | 1-Bromo-5-chloro-2-methyl-3-nitrobenzene | 1-bromo-5-chloro-2-methyl-3-nitro-benzene | DTXSID20646161 | PB48472 | AKOS015888303 | SY005442 | FT-0730581 | A861832 | PONMYPMRWXBYEV-UHFFFAOYSA-N | AS-32420 | S

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1Br)Cl)[N+](=O)[O-]
• IUPAC Name: 1-bromo-5-chloro-2-methyl-3-nitrobenzene
• InChIKey: PONMYPMRWXBYEV-UHFFFAOYSA-N
• INCHI: 1S/C7H5BrClNO2/c1-4-6(8)2-5(9)3-7(4)10(11)12/h2-3H,1H3
• Isomeric SMILES: CC1=C(C=C(C=C1Br)Cl)[N+](=O)[O-]
• Alternate CAS: 885518-95-6
• PubChem CID: 24728096
• Molecular Weight: 250.48

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 Chlorobenzenes Bromobenzenes Aryl chlorides Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organochlorides Organobromides Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrotoluene - Nitrobenzene - Nitroaromatic compound - Bromobenzene - Chlorobenzene - Halobenzene - Toluene - Aryl bromide - Aryl chloride - Aryl halide - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organobromide - Organohalogen compound - Organochloride - Organonitrogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - 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: 250.480 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 248.919 Da
• Monoisotopic Mass: 248.919 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 185.000
• 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