3-Bromo-4-hydroxybenzoic acid - ≥97%(HPLC) , CAS No.14348-41-5

CAS: 14348-41-5 Cat. No.: B152311 Molecular Weight: 217.02 Beilstein Registry Number: 10(4)471 EC Number: 238-299-7

GRADE & PURITY ≥97%(HPLC)

Synonyms

W-108170 | Z57985393 | 3-bromanyl-4-oxidanyl-benzoic acid | B2739 | CHEBI:140241 | EN300-11807 | QSB | SY007886 | 3 bromo 4 hydroxybenzoic acid | 3-Bromo-4-hydroxybenzoic acid, 97% | C21850 | Benzoic acid, 3-bromo-4-hydroxy- | FT-0601301 | HMS1761O15 | H1

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

W-108170 | Z57985393 | 3-bromanyl-4-oxidanyl-benzoic acid | B2739 | CHEBI:140241 | EN300-11807 | QSB | SY007886 | 3 bromo 4 hydroxybenzoic acid | 3-Bromo-4-hydroxybenzoic acid, 97% | C21850 | Benzoic acid, 3-bromo-4-hydroxy- | FT-0601301 | HMS1761O15 | H1

Specifications & Purity

≥97%(HPLC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%(HPLC)

Names and Identifiers

• Pubchem Sid: 488186240
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186240
• Canonical Smiles: C1=CC(=C(C=C1C(=O)O)Br)O
• IUPAC Name: 3-bromo-4-hydroxybenzoic acid
• InChIKey: XMEQDAIDOBVHEK-UHFFFAOYSA-N
• INCHI: 1S/C7H5BrO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)
• Isomeric SMILES: C1=CC(=C(C=C1C(=O)O)Br)O
• WGK Germany: 3
• Molecular Weight: 217.02
• Beilstein: 10(4)471
• Reaxy-Rn: 2086166
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2086166&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxybenzoic acid derivatives
• Alternative Parents: Halobenzoic acids 3-halobenzoic acids Benzoic acids O-bromophenols Benzoyl derivatives Bromobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzoic acid - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Halobenzoic acid - 3-halobenzoic acid - Benzoic acid - Benzoyl - 2-halophenol - 2-bromophenol - Halobenzene - Bromobenzene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aryl halide - Aryl bromide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. These are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.
• 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

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Melt Point(°C): 156 °C
• Molecular Weight: 217.020 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 215.942 Da
• Monoisotopic Mass: 215.942 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 160.000
• 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