2-Chlorobenzoic acid - ≥98% , CAS No.118-91-2

CAS: 118-91-2 Cat. No.: C112608 Formula: C₇H₅ClO₂ Peso molecolare: 156.57 Beilstein Registry Number: 907340 Numero EC: 204-285-4

GRADE & PURITY ≥98%

Synonyms

OCBA | D77315 | DTXCID304771 | MFCD00002412 | Benzoic acid, chloro- | SCHEMBL367 | EN300-18043 | 2-Cba | 2-Chlorobenzoic acid | 2-chloro-benzoic acid | 2-Chlorobenzoic acid, analytical standard | STK301675 | F9995-1661 | MESALAZINE IMPURITY L [EP IMPURITY

Storage

Desiccated,Room temperature

Shipped In

Normal

Panoramica

2-Chlorobenzoic acid was used to study the degradation of 2-bromobenzoic acid by Pseudomonas aeruginosa.

Specifications

Sinonimi

OCBA | D77315 | DTXCID304771 | MFCD00002412 | Benzoic acid, chloro- | SCHEMBL367 | EN300-18043 | 2-Cba | 2-Chlorobenzoic acid | 2-chloro-benzoic acid | 2-Chlorobenzoic acid, analytical standard | STK301675 | F9995-1661 | MESALAZINE IMPURITY L [EP IMPURITY

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Desiccated,Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

• Pubchem Sid: 488180770
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180770
• Sorrisi canonici: C1=CC=C(C(=C1)C(=O)O)Cl
• IUPAC Name: 2-chlorobenzoic acid
• InChIKey: IKCLCGXPQILATA-UHFFFAOYSA-N
• INCHI: 1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
• Isomeri SMILES: C1=CC=C(C(=C1)C(=O)O)Cl
• WGK Germania: 2
• RTECS: DG4976000
• Peso molecolare: 156.57
• Beilstein: 907340
• Reaxy-Rn: 907340
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=907340&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 Halobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: Halobenzoic acids
• Alternative Parents: 2-halobenzoic acids Benzoic acids Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Chlorobenzenes Aryl chlorides Vinylogous halides Monocarboxylic acids and derivatives Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Halobenzoic acid - 2-halobenzoic acid - 2-halobenzoic acid or derivatives - Benzoic acid - 1-carboxy-2-haloaromatic compound - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organochloride - Organohalogen compound - Organic oxide - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.
• External Descriptors: monochlorobenzoic acid - 2-halobenzoic acid

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)

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

Lymphoblastoid cell (5959 Activities)

Explore this target

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Obiettivi associati (non umani)

Staphylococcus aureus (210822 Activities)

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

Culicidae (80 Activities)

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

Mus musculus (284745 Activities)

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norA Quinolone resistance protein norA (2171 Activities)

Discover Target: norA

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Solubility in water: Practically insoluble; Very soluble in Ether,Alcohol; Soluble in Acetone,Benzene
• Punto di infiammabilità (°F): 343.4 °F
• Punto di infiammabilità (°C): 173 °C
• Punto di ebollizione (°C): 285°C
• Punto di fusione (°C): 142°C
• Peso molecolare: 156.560 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 155.998 Da
• Monoisotopic Mass: 155.998 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 136.000
• 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

Riferimenti

1. Guangying Sun, Zheng Zhang, Liying Yang, Jianming Jiang, Wu Yao, Le Pan, Long Chen, Changjiang Li, Zhaosheng Liu.  (2023)  Optimizing the preparative capacity of two-dimensional liquid chromatography based on analytes retention behaviors.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:36641939] [10.1016/j.chroma.2023.463786]

2. S. Zhang, Q. Yang, T. Wang, S. Li, X. Lv, J. Su, J. Chen, S. Ni, Y. Lai, J. Zhan.  (2022)  On-demand fabrication of porous silver nanostructures by chloride ions inspired galvanic replacement reaction.  Materials Today Chemistry,      [PMID:] [10.1016/j.mtchem.2022.100995]

3. Jiasheng Zhou, Zimo Lou, Zheni Wang, Chuchen Zhou, Cheng Li, Shams Ali Baig, Xinhua Xu.  (2021)  Electrocatalytic dechlorination of 2,4-DCBA using CTAB functionalized Pd/GAC movable granular catalyst: Role of adsorption in catalysis.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2021.128758]

4. Yuting Liu, Mingtao Zhang, Danrui Xu, Sean Parkin, Tonglei Li, Conggang Li, Zhaoyong Yang, Faquan Yu, Sihui Long.  (2019)  Effect of Substituent Size and Isomerization on the Polymorphism of 2-(Naphthalenylamino)-benzoic Acids.  CRYSTAL GROWTH & DESIGN,      [PMID:] [10.1021/acs.cgd.8b01902]

5. Jiasheng Zhou, Zimo Lou, Jiang Xu, Xiaoxin Zhou, Kunlun Yang, Xiaoyu Gao, Yilin Zhang, Xinhua Xu.  (2018)  Enhanced electrocatalytic dechlorination by dispersed and moveable activated carbon supported palladium catalyst.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2018.10.098]

6. Zimo Lou, Jiasheng Zhou, Mei Sun, Jiang Xu, Kunlun Yang, Dan Lv, Yaping Zhao, Xinhua Xu.  (2018)  MnO2 enhances electrocatalytic hydrodechlorination by Pd/Ni foam electrodes and reduces Pd needs.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2018.07.057]

7. Wang Hui, Hu Jinxing, Xu Kai, Tang Xianjin, Xu Xinhua, Shen Chaofeng.  (2017)  Biodegradation and chemotaxis of polychlorinated biphenyls, biphenyls, and their metabolites by Rhodococcus spp..  BIODEGRADATION,  29  (1): (1-10).  [PMID:29052043] [10.1007/s10532-017-9809-6]

8. Peng Xi-Tian, Feng Yu-Qi, Hu Xi-Zhou, Hu Ding-Jin.  (2013)  Preparation and Characterization of the Neomycin-Bonded Silica Stationary Phase for Hydrophilic-Interaction Chromatography.  CHROMATOGRAPHIA,  76  (9): (459-465).  [PMID:] [10.1007/s10337-013-2412-z]

9. Hao Li, Yanbei Cao, Di Zhang, Bo Pan.  (2017)  pH-dependent KOW provides new insights in understanding the adsorption mechanism of ionizable organic chemicals on carbonaceous materials.  SCIENCE OF THE TOTAL ENVIRONMENT,      [PMID:29131994] [10.1016/j.scitotenv.2017.11.065]

10. Liu Qi, Wang Li, Hu Jie, Miao Yanni, Wu Zixue, Li Jianrong.  (2016)  Main Organic Acids in Rice Wine and Beer Determined by Capillary Electrophoresis with Indirect UV Detection Using 2, 4-Dihydroxybenzoic Acid as Chromophore.  Food Analytical Methods,  10  (1): (111-117).  [PMID:] [10.1007/s12161-016-0559-6]

11. Jinxing Hu, Mingrong Qian, Qian Zhang, Jinglan Cui, Chunna Yu, Xiaomei Su, Chaofeng Shen, Muhammad Z. Hashmi, Jiyan Shi.  (2015)  Sphingobium fuliginis HC3: A Novel and Robust Isolated Biphenyl- and Polychlorinated Biphenyls-Degrading Bacterium without Dead-End Intermediates Accumulation.  PLoS One,  10  (4): (e0122740).  [PMID:25875180] [10.1371/journal.pone.0122740]

Domande frequenti

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 118-91-2, the molecular formula is C7H5ClO2, and the molecular weight is 156.57 g/mol. InChIKey IKCLCGXPQILATA-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.