2,3-Dichloronitrobenzene - ≥98% , CAS No.3209-22-1

CAS: 3209-22-1 Cat. No.: D107537 Peso molecular: 192.00 Beilstein Registry Number: 2048029 Número EC: 221-717-7

GRADE & PURITY ≥98%

Synonyms

DTXSID8024997 | E78836 | NCGC00091860-01 | Benzene, 1,2-dichloro-3-nitro- | NSC60641 | NSC-60641 | A821127 | CCRIS 5901 | EC 221-717-7 | MFCD00007062 | 1,2-Dichloro-3-nitrobenzene | 1,2-Dichloro-3-nitro-benzene | EN300-21775 | InChI=1/C6H3Cl2NO2/c7-4-2-1-

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Sinónimos

DTXSID8024997 | E78836 | NCGC00091860-01 | Benzene, 1, 2-dichloro-3-nitro- | NSC60641 | NSC-60641 | A821127 | CCRIS 5901 | EC 221-717-7 | MFCD00007062 | 1, 2-Dichloro-3-nitrobenzene | 1, 2-Dichloro-3-nitro-benzene | EN300-21775 | InChI=1/C6H3Cl2NO2/c7-4-2-1-

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

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Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488182487
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182487
• Sonrisas canónicas: C1=CC(=C(C(=C1)Cl)Cl)[N+](=O)[O-]
• IUPAC Name: 1,2-dichloro-3-nitrobenzene
• InChIKey: CMVQZRLQEOAYSW-UHFFFAOYSA-N
• INCHI: 1S/C6H3Cl2NO2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H
• Isómeros SMILES: C1=CC(=C(C(=C1)Cl)Cl)[N+](=O)[O-]
• WGK Alemania: 3
• RTECS: CZ5240000
• Número ONU: 3077
• Grupo de embalaje: III
• Peso molecular: 192.00
• Beilstein: 2048029
• Reaxy-Rn: 2048029
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2048029&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Dichlorobenzenes Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - 1,2-dichlorobenzene - Chlorobenzene - Halobenzene - 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 - Organohalogen compound - Organochloride - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: 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

Objetivos asociados (humanos)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Degree of Solubility in water: 62.4 mg/l 20 °C; Soluble in Acetone,Ether,Ethanol
• Punto de inflamación (°C): 123°C
• Punto de ebullición (°C): 257-258°C
• Punto de fusión (°C): 60-64°C
• Peso molecular: 192.000 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 190.954 Da
• Monoisotopic Mass: 190.954 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 159.000
• 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

Referencias

1. Lan Zhou, Lu Yangcheng.  (2021)  Continuous nitration of o-dichlorobenzene in micropacked-bed reactor: process design and modelling.  Journal of Flow Chemistry,  11  (2): (171-179).  [PMID:] [10.1007/s41981-020-00132-3]