4-Bromo-3-hydroxybenzoic acid - 10mM in DMSO , CAS No.14348-38-0

CAS: 14348-38-0 Cat. No.: B421602 Formula: C₇H₅BrO₃ Molecular Weight: 217.02 EC Number: 630-184-3

GRADE & PURITY 10mM in DMSO

Synonyms

PD088077 | AM84020 | p-Brom-m-oxybenzoesaure | BBL101377 | HY-W003445 | Benzoic acid, 4-bromo-3-hydroxy- | CCG-266697 | MFCD08056371 | 4-bromo-3-hydroxybenzoicacid | SY012255 | DTXSID20423595 | FS-2435 | s5444 | AKOS005258209 | 4-Bromo-3-hydroxybenzoic ac

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

PD088077 | AM84020 | p-Brom-m-oxybenzoesaure | BBL101377 | HY-W003445 | Benzoic acid, 4-bromo-3-hydroxy- | CCG-266697 | MFCD08056371 | 4-bromo-3-hydroxybenzoicacid | SY012255 | DTXSID20423595 | FS-2435 | s5444 | AKOS005258209 | 4-Bromo-3-hydroxybenzoic ac

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

Pubchem Sid

528760629

Canonical Smiles

C1=CC(=C(C=C1C(=O)O)O)Br

IUPAC Name

4-bromo-3-hydroxybenzoic acid

InChIKey

PAJSESFUWIYFNF-UHFFFAOYSA-N

INCHI

1S/C7H5BrO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,(H,10,11)

Isomeric SMILES

C1=CC(=C(C=C1C(=O)O)O)Br

Molecular Weight

217.02

Reaxy-Rn

2207865

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2207865&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 4-halobenzoic acids Benzoic acids O-bromophenols Benzoyl derivatives Bromobenzenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Carboxylic acids Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Halobenzoic acid - 4-halobenzoic acid - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Hydroxybenzoic acid - Benzoic acid - Benzoyl - 2-bromophenol - 2-halophenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Carboxylic acid derivative - Carboxylic acid - Organobromide - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - 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

• x_boil_point_char: 338.6°C
• x_melt_point_char: 225-227°C
• Molecular Weight: 217.020 g/mol
• XLogP3: 2.200
• 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