2-Hydroxy-5-nitrobenzyl Bromide - ≥95% , CAS No.772-33-8

CAS: 772-33-8 Cat. No.: H157238 Molecular Weight: 232.03 Beilstein Registry Number: 6367 EC Number: 212-248-9

GRADE & PURITY ≥95%

Synonyms

.alpha.-Bromo-4-nitro-o-cresol | NSC89704 | NSC-89704 | NSC 89704 | 2-hydroxy-5-nitrobenzylbromide | SCHEMBL131912 | alpha-Bromo-4-nitro-o-cresol | Koshland's Reagent I | 2-(Bromomethyl)-4-nitrophenol | 2-(bromomethyl)-4-nitro-phenol | 2-Hydroxy-5-nitrobe

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

2-Hydroxy-5-nitrobenzyl bromide is a protein modifying reagent.

Specifications

Synonyms

.alpha.-Bromo-4-nitro-o-cresol | NSC89704 | NSC-89704 | NSC 89704 | 2-hydroxy-5-nitrobenzylbromide | SCHEMBL131912 | alpha-Bromo-4-nitro-o-cresol | Koshland's Reagent I | 2-(Bromomethyl)-4-nitrophenol | 2-(bromomethyl)-4-nitro-phenol | 2-Hydroxy-5-nitrobe

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: 504752420
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752420
• Canonical Smiles: C1=CC(=C(C=C1[N+](=O)[O-])CBr)O
• IUPAC Name: 2-(bromomethyl)-4-nitrophenol
• InChIKey: KFDPCYZHENQOBV-UHFFFAOYSA-N
• INCHI: 1S/C7H6BrNO3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,10H,4H2
• Isomeric SMILES: C1=CC(=C(C=C1[N+](=O)[O-])CBr)O
• Molecular Weight: 232.03
• Beilstein: 6367
• Reaxy-Rn: 1868798
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1868798&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Nitrophenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenols
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Benzyl bromides 1-hydroxy-2-unsubstituted benzenoids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenol - Nitrobenzene - Nitroaromatic compound - Benzyl bromide - Benzyl halide - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organonitrogen compound - Organobromide - Alkyl bromide - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Alkyl halide - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenols. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.
• 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: chloroform: soluble 25 mg/mL, clear, yellow
• Sensitivity: Moisture sensitive
• Melt Point(°C): 144-149 °C
• Molecular Weight: 232.030 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 230.953 Da
• Monoisotopic Mass: 230.953 Da
• Topological Polar Surface Area: 66.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 171.000
• 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