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

CAS: 88-65-3 Cat. No.: B108507 Formula: C₇H₅BrO₂ Molecular Weight: 201.02 Beilstein Registry Number: 971266 EC Number: 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

Overview

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

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

Specifications & Purity

≥98%

Storage

Protected from light,Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

488180216

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180216

Canonical Smiles

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)

Isomeric SMILES

C1=CC=C(C(=C1)C(=O)O)Br

WGK Germany

3

RTECS

DG4448035

Molecular Weight

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
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 Halobenzoic acids

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

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: 95% ethanol: soluble 100 mg/mL, clear, colorless to yellow
• Sensitivity: Light sensitive.
• x_melt_point_char: 150°C
• Molecular Weight: 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