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

CAS: 89-98-5 Cat. No.: C108294 분자식: C₇H₅ClO 분자량: 140.57 Beilstein Registry Number: 385877 EC 번호: 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

개요

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

동의어

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

사양 및 순도

≥97%

보관 조건

Store at 2-8°C,Argon charged

배송

Wet ice

이 제품은 콜드 체인 배송이 필요합니다.지상 및 기타 경제 서비스는 사용할 수 없습니다.

순수함

≥97%

이름과 식별자

• Pubchem Sid: 508816665
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/508816665
• 정식 스마일: 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
• 이성체 SMILES: C1=CC=C(C(=C1)C=O)Cl
• WGK 독일: 1
• RTECS: CU5075000
• UN 번호: 3265
• 포장 그룹: I
• 분자량: 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
    • 분류 Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

관련 대상(인간)

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

관련 대상(비인간)

Staphylococcus aureus (210822 Activities)

Explore this target

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in Acetone,Benzene,Alcohol,Ether
• 감도: light sensitive, air sensitive,Moisture sensitive
• 동결점(°C): 9 °C
• 굴절률: 1.5662
• 발화점(°F): 87℃
• 발화점(°C): 87℃
• 끓는점(°C): 213-214°C
• 녹는점(°C): 11°C
• 분자량: 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

참고 문헌

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]