2-Bromo-1,3-benzenediol - ≥95% , CAS No.6751-75-3

CAS: 6751-75-3 Cat. No.: B139168 Molecular Weight: 189.01 EC Number: 694-601-0

GRADE & PURITY ≥95%

Synonyms

DTXSID00345488 | SY104422 | (+/-)-2-Octanol, ReagentPlus(R), >=99.5% (GC) | 2-Bromo-1,3-benzenediol | 2-Bromo-1,3-dihydroxybenzene | 2-Bromoresorcinol, 95% | B5737 | N-a-Boc-N-e-tosyl-L-lysine | 2-Bromoresorcinol | AKOS006285165 | STL556790 | 2-BroMo-1,3-

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

DTXSID00345488 | SY104422 | (+/-)-2-Octanol, ReagentPlus(R), >=99.5% (GC) | 2-Bromo-1, 3-benzenediol | 2-Bromo-1, 3-dihydroxybenzene | 2-Bromoresorcinol, 95% | B5737 | N-a-Boc-N-e-tosyl-L-lysine | 2-Bromoresorcinol | AKOS006285165 | STL556790 | 2-BroMo-1, 3-

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504759494
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759494
• Canonical Smiles: C1=CC(=C(C(=C1)O)Br)O
• IUPAC Name: 2-bromobenzene-1,3-diol
• InChIKey: UOLPZAPIFFZLMF-UHFFFAOYSA-N
• INCHI: 1S/C6H5BrO2/c7-6-4(8)2-1-3-5(6)9/h1-3,8-9H
• Isomeric SMILES: C1=CC(=C(C(=C1)O)Br)O
• WGK Germany: 3
• Molecular Weight: 189.01
• Reaxy-Rn: 2436075
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2436075&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Benzenediols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Benzenediols
• Intermediate Tree Nodes: Not available
• Direct Parent: Resorcinols
• Alternative Parents: O-bromophenols Bromobenzenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Organooxygen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Resorcinol - 2-bromophenol - 2-halophenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Organic oxygen compound - Organohalogen compound - Organobromide - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as resorcinols. These are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.
• 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
• Sensitivity: Air & Heat Sensitive
• Melt Point(°C): 96-103°C
• Molecular Weight: 189.010 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 187.947 Da
• Monoisotopic Mass: 187.947 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 87.100
• 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