o-Chlorobenzaldehyde - ≥97% , CAS No.89-98-5

CAS: 89-98-5 Cat. No.: C108294 Molecular Weight: 140.57 Beilstein Registry Number: 385877 EC Number: 201-956-3

GRADE & PURITY ≥97%

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

Overview

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

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

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 508816665
• Canonical Smiles: 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
• Isomeric SMILES: C1=CC=C(C(=C1)C=O)Cl
• WGK Germany: 1
• RTECS: CU5075000
• UN Number: 3265
• Packing Group: I
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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

Associated Targets(Human)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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

SLC6A1 Tclin GABA transporter 1 (308 Activities)

Discover Target: SLC6A1

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

MPO Tchem Myeloperoxidase (1002 Activities)

Discover Target: MPO

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

Lymphoblastoid cell (5959 Activities)

Explore this target

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

Associated Targets(non-human)

Staphylococcus aureus (210822 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Acetone,Benzene,Alcohol,Ether
• Sensitivity: light sensitive, air sensitive,Moisture sensitive
• Freezing Point(°C): 9 °C
• Refractive Index: 1.5662
• Flash Point(°F): 87℃
• Flash Point(°C): 87℃
• Boil Point(°C): 213-214°C
• Melt Point(°C): 11°C
• Molecular Weight: 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

References

1. Haiwen Li, Junhu Xin, Yuhang Xue, Cunde Wang.  (2022)  DBU-Mediated Domino Annulation Reaction of 2-Amino-4H-chromen-4-ones and Aromatic Aldehydes for Synthesis of Polysubstituted 3-Hydroxy-5H-chromeno[2,3-b]pyridinones.  JOURNAL OF ORGANIC CHEMISTRY,      [PMID:35960790] [10.1021/acs.joc.2c01152]

2. Ouyang Xiaoyan, Fan Yunyan, Huang Shan, Liu Xiaoling.  (2022)  Rapid and accurate quantification and analysis of nitrofuran metabolites residues in aquatic products by ultra-high performance liquid chromatography–tandem mass spectrometry.  EUROPEAN FOOD RESEARCH AND TECHNOLOGY,  248  (11): (2857-2864).  [PMID:] [10.1007/s00217-022-04095-8]

3. Yawen Rong, Md Mehedi Hassan, Qin Ouyang, Li Wang, Tianhui Jiao, Quansheng Chen.  (2021)  Ratiometric upconversion fluorometric turn-off nanosensor for quantification of furfural in foods.  SENSORS AND ACTUATORS B-CHEMICAL,      [PMID:] [10.1016/j.snb.2021.130843]

4. Zhu Anlian, Li Qixing, Feng Wanlu, Fan Dongshuang, Li Lingjun.  (2020)  Biocompatible Ionic Liquid Promote One-Pot Synthesis of 2-Amino-4H-Chromenes Under Ambient Conditions.  CATALYSIS LETTERS,  151  (3): (720-733).  [PMID:] [10.1007/s10562-020-03332-7]

5. Xiaoyu Jiang, Lifen Xiao, Xinping Ai, Hanxi Yang, Yuliang Cao.  (2017)  A novel bifunctional thermo-sensitive poly(lactic acid)@poly(butylene succinate) core–shell fibrous separator prepared by a coaxial electrospinning route for safe lithium-ion batteries.  Journal of Materials Chemistry A,  5  (44): (23238-23242).  [PMID:] [10.1039/C7TA08063H]

6. Yu Zhu, Ying Wang, Huimin Zhao, Jinli Wei, Haoyuan Chen, Maroosha Javed, Linghua Zhuang, Guowei Wang.  (2025)  Synthesis, antioxidant activity, DFT simulations, molecular docking studies of Schiff base derivatives containing 2-(2-hydrazinyl) thiazole moiety.  JOURNAL OF MOLECULAR STRUCTURE,      [PMID:] [10.1016/j.molstruc.2025.142150]