2-Bromobenzoic aicd - ≥98% , CAS No.88-65-3

CAS: 88-65-3 Cat. No.: B108507 Summenformel: C₇H₅BrO₂ Molekulargewicht: 201.02 Beilstein Registry Number: 971266 EG-Nummer: 201-848-6

GRADE & PURITY ≥98%

Synonyms

2-BROMOBENZOIC ACID | 2-Bromo-benzoic acid | B0552 | Benzoic acid, bromo- | EN300-18290 | AB01330856-02 | AZ789TZS4L | DTXSID3038690 | W-100394 | STK399786 | Benzoic acid, 2-bromo- | NCGC00336486-01 | UNII-AZ789TZS4L | AC-3084 | o-bromobenzoicacid | Q2109

Storage

Protected from light,Room temperature

Shipped In

Normal

Übersicht

2-Bromobenzoic acid (2-BA) on condensation with aminoquinolines yields phenylquinolylamines. 2-BA is the common building block for synthesis of various nitrogen heterocycles.

Specifications

Synonyme

2-BROMOBENZOIC ACID | 2-Bromo-benzoic acid | B0552 | Benzoic acid, bromo- | EN300-18290 | AB01330856-02 | AZ789TZS4L | DTXSID3038690 | W-100394 | STK399786 | Benzoic acid, 2-bromo- | NCGC00336486-01 | UNII-AZ789TZS4L | AC-3084 | o-bromobenzoicacid | Q2109

Spezifikationen & Reinheit

≥98%

Storage

Protected from light,Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 488180216
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180216
• Kanonisches Lächeln: C1=CC=C(C(=C1)C(=O)O)Br
• IUPAC Name: 2-bromobenzoic acid
• InChIKey: XRXMNWGCKISMOH-UHFFFAOYSA-N
• INCHI: 1S/C7H5BrO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
• Isomere SMILES: C1=CC=C(C(=C1)C(=O)O)Br
• WGK Deutschland: 3
• RTECS: DG4448035
• Molekulargewicht: 201.02
• Beilstein: 971266
• Reaxy-Rn: 971266
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=971266&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Ebene5 Halobenzoic acids and derivatives
          • Ebene6 Halobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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 Bromobenzenes Aryl bromides Vinylogous halides Monocarboxylic acids and derivatives Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - Halobenzoic acid - 2-halobenzoic acid - Benzoic acid - Benzoyl - 1-carboxy-2-haloaromatic compound - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Vinylogous halide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Beschreibung: 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: 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

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: 95% ethanol: soluble 100 mg/mL, clear, colorless to yellow
• Empfindlichkeit: Light sensitive.
• Schmelzpunkt (°C): 150°C
• Molekulargewicht: 201.020 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 199.947 Da
• Monoisotopic Mass: 199.947 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

Referenzen

1. Yunping Zhoujin, Yuping Li, Mingtao Zhang, Sean Parkin, Ju Guo, Tonglei Li, Faquan Yu, Sihui Long.  (2021)  Polymorphism and cocrystal salt formation of 2-((2,6-dichlorophenyl)amino)benzoic acid, harvest of a second form of 2-((2,6-dimethylphenyl)amino)benzoic acid, and isomorphism between the two systems.  CRYSTENGCOMM,  24  (3): (681-690).  [PMID:] [10.1039/D1CE01407B]

2. Liu Hongmei, Chang Hong, Lv Jia, Jiang Cong, Li Zhenxi, Wang Fei, Wang Hui, Wang Mingming, Liu Chongyi, Wang Xinyu, Shao Naimin, He Bingwei, Shen Wanwan, Zhang Qiang, Cheng Yiyun.  (2016)  Screening of efficient siRNA carriers in a library of surface-engineered dendrimers.  Scientific Reports,  6  (1): (1-11).  [PMID:27121799] [10.1038/srep25069]

3. 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]