Dibromochloronitromethane - ≥95% , CAS No.1184-89-0

CAS: 1184-89-0 Cat. No.: D1045888 PubChem CID: 610004

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

Canonical Smiles

C([N+](=O)[O-])(Cl)(Br)Br

IUPAC Name

dibromo-chloro-nitromethane

InChIKey

TWDGXJVDOONOHS-UHFFFAOYSA-N

INCHI

1S/CBr2ClNO2/c2-1(3,4)5(6)7

Isomeric SMILES

C([N+](=O)[O-])(Cl)(Br)Br

Alternate CAS

1184-89-0

PubChem CID

610004

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Alkyl halides
      • Subclass Halomethanes

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Alkyl halides
• Subclass: Halomethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trihalomethanes
• Alternative Parents: C-nitro compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organobromides Organic oxides Hydrocarbon derivatives Alkyl chlorides Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: C-nitro compound - Organic nitro compound - Trihalomethane - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Alkyl chloride - Alkyl bromide - Organonitrogen compound - Organochloride - Organobromide - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as trihalomethanes. These are organic compounds in which exactly three of the four hydrogen atoms of methane (CH4) are replaced by halogen atoms.
• 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: 253.280 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 252.796 Da
• Monoisotopic Mass: 250.798 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 88.200
• 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