1,2-Dibromo-3-chloropropane - ≥97% , CAS No.96-12-8

CAS: 96-12-8 Cat. No.: D469912 Formula: C₃H₅Br₂Cl Peso molecolare: 236.33 Beilstein Registry Number: 1732077 Numero EC: 202-479-3

GRADE & PURITY ≥97%

Synonyms

HSDB 1629 | C0806 | Gro-Tone Nematode Granular | Nemagon 20G | Nematocide | 1,2-DIBROMO-3-CHLOROPROPANE [HSDB] | 1,2-Dibromopropyl Chloride | CHEBI:34044 | RCRA waste no. U066 | A845549 | ClCH2CHBrCH2Br | NCGC00090684-01 | NCGC00257936-01 | UN2872 | Dibro

Storage

Room temperature

Panoramica

Description

1,2-Dibromo-3-chloropropane can be used to prepare:Tritium radiolabeled dibromochloropropane.L-Glutathione conjugates, which are used to alkylate the DNA to yieldN7-guanyl adducts.

Specifications

Sinonimi

HSDB 1629 | C0806 | Gro-Tone Nematode Granular | Nemagon 20G | Nematocide | 1,2-DIBROMO-3-CHLOROPROPANE [HSDB] | 1,2-Dibromopropyl Chloride | CHEBI:34044 | RCRA waste no. U066 | A845549 | ClCH2CHBrCH2Br | NCGC00090684-01 | NCGC00257936-01 | UN2872 | Dibro

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥97%

Nomi e identificatori

Pubchem Sid

528753641

Sorrisi canonici

C(C(CBr)Br)Cl

IUPAC Name

1,2-dibromo-3-chloropropane

InChIKey

WBEJYOJJBDISQU-UHFFFAOYSA-N

INCHI

1S/C3H5Br2Cl/c4-1-3(5)2-6/h3H,1-2H2

Isomeri SMILES

C(C(CBr)Br)Cl

Numero UN

2872

Gruppo di imballaggio

II

Peso molecolare

236.33

Beilstein

1732077

Reaxy-Rn

1732077

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1732077&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Classe Organochlorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Classe: Organochlorides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Organochlorides
• Alternative Parents: Organobromides Hydrocarbon derivatives Alkyl chlorides Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hydrocarbon derivative - Organochloride - Organobromide - Alkyl halide - Alkyl chloride - Alkyl bromide - Aliphatic acyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as organochlorides. These are compounds containing a chemical bond between a carbon atom and a chlorine atom.
• External Descriptors: organochlorine compound

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

Obiettivi associati (umani)

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Obiettivi associati (non umani)

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Meccanismi d'azione

Proprietà chimiche e fisiche

• Indice di rifrazione: n/D 1.5542
• Punto di infiammabilità (°F): 170.1°F
• Punto di infiammabilità (°C): 76.7°C
• Punto di ebollizione (°C): 60-65°C
• Punto di fusione (°C): 5°C(lit.)
• Peso molecolare: 236.330 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 235.843 Da
• Monoisotopic Mass: 233.845 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 32.000
• 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