Synonyms

QUGLTGHXUDTPKJ-UHFFFAOYSA-N | bromo(chloro)nitromethane | FT-0663674 | AKOS040756677 | J-006715 | DTXSID30881187 | Bromochloronitromethane | bromo-chloro-nitromethane | HY-133636 | AKOS006295661 | CCRIS 9503 | Bromochloronitromethane (>85per cent) | Metha

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Bromochloronitromethane is a Halonitromethane. Halonitromethanes (HNMs) are a recently identified class of disinfection byproducts (DPBs) in drinking water that are mutagenic in Salmonella and potent inducers of DNA strand breaks in mammalian cells.

Specifications

Sinónimos

QUGLTGHXUDTPKJ-UHFFFAOYSA-N | bromo(chloro)nitromethane | FT-0663674 | AKOS040756677 | J-006715 | DTXSID30881187 | Bromochloronitromethane | bromo-chloro-nitromethane | HY-133636 | AKOS006295661 | CCRIS 9503 | Bromochloronitromethane (>85per cent) | Metha

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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

Nombres e identificadores

• Sonrisas canónicas: C([N+](=O)[O-])(Cl)Br
• IUPAC Name: bromo-chloro-nitromethane
• InChIKey: QUGLTGHXUDTPKJ-UHFFFAOYSA-N
• INCHI: 1S/CHBrClNO2/c2-1(3)4(5)6/h1H
• Isómeros SMILES: C([N+](=O)[O-])(Cl)Br
• Número ONU: 2810
• Grupo de embalaje: I
• Peso molecular: 174.38
• Reaxy-Rn: 4797217
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4797217&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Clase Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• Clase: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: C-nitro compounds
• Alternative Parents: 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 oxoazanium - Propargyl-type 1,3-dipolar organic compound - Alkyl bromide - Organic oxide - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organochloride - Organobromide - Organic oxygen compound - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as c-nitro compounds. These are compounds having the nitro group, -NO2 (free valence on nitrogen), which is attached to carbon.
• 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

• Peso molecular: 174.380 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 172.888 Da
• Monoisotopic Mass: 172.888 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 61.100
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1