o-Chlorobenzaldehyde - ≥99% , CAS No.89-98-5

CAS: 89-98-5 Cat. No.: C108295 Formule: C₇H₅ClO Poids moléculaire: 140.57 Beilstein Registry Number: 385877 Numéro CE: 201-956-3

GRADE & PURITY ≥99%

Synonyms

Tox21_200373 | 2-Chlorbenzaldehyd | (2-chloro)benzaldehye | FT-0658390 | NCGC00257927-01 | FT-0611908 | NCGC00091218-02 | UNII-QHR24X1LXK | o-chlorobezaldehyde | Chlorobenzaldehyde | o-Chlorobenzenecarboxaldehyde | 2-Chlorbenzaldehyd [German] | 2-Chlorobe

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Vue d’ensemble

o-Chlorobenzaldehyde has been used in generation of small focused library of diversely functionalized dihydropyrimidine derivatives via one-pot three-component Biginelli cyclocondensation of β-ketoesters, aldehydes and thioureas

Specifications

Synonymes

Tox21_200373 | 2-Chlorbenzaldehyd | (2-chloro)benzaldehye | FT-0658390 | NCGC00257927-01 | FT-0611908 | NCGC00091218-02 | UNII-QHR24X1LXK | o-chlorobezaldehyde | Chlorobenzaldehyde | o-Chlorobenzenecarboxaldehyde | 2-Chlorbenzaldehyd [German] | 2-Chlorobe

Spécifications et pureté

≥99%

Conditions de stockage de stockage

Store at 2-8°C,Argon charged

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥99%

Noms et identifiants

Pubchem Sid

508816666

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508816666

Sourires canoniques

C1=CC=C(C(=C1)C=O)Cl

IUPAC Name

2-chlorobenzaldehyde

InChIKey

FPYUJUBAXZAQNL-UHFFFAOYSA-N

INCHI

1S/C7H5ClO/c8-7-4-2-1-3-6(7)5-9/h1-5H

Isomères SMILES

C1=CC=C(C(=C1)C=O)Cl

WGK Allemagne

1

RTECS

CU5075000

Numéro ONU

3265

Groupe d'emballage

I

Poids moléculaire

140.57

Beilstein

385877

Reaxy-Rn

385877

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=385877&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Benzaldehydes Chlorobenzenes Aryl chlorides Vinylogous halides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzaldehyde - Benzoyl - Aryl-aldehyde - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Organochloride - Organooxygen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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

Cibles associées (humaines)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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SLC6A1 Tclin GABA transporter 1 (308 Activities)

Discover Target: SLC6A1

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MPO Tchem Myeloperoxidase (1002 Activities)

Discover Target: MPO

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Lymphoblastoid cell (5959 Activities)

Explore this target

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Cibles associées (non humaines)

Staphylococcus aureus (210822 Activities)

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in water (1.8g/L), alcohol, ether, benzene, and acetone.
• Sensibilité: light sensitive, air sensitive,Moisture sensitive
• Point de congélation (°C): 9 °C
• Indice de réfraction: 1.5662
• Point d'éclair (°F): 87℃
• Point d'éclair (°C): 87℃
• Point d'ébullition (°C): 213-214°C
• Point de fusion (°C): 11°C
• Poids moléculaire: 140.560 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 140.003 Da
• Monoisotopic Mass: 140.003 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 103.000
• 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