2-Bromoacetamido-4-nitrophenol - ≥97% , CAS No.3947-58-8

CAS: 3947-58-8 Cat. No.: B337287 Molecular Weight: 275.06 EC Number: 223-539-5

GRADE & PURITY ≥97%

Synonyms

UNII-NU328PDK9P | 2-Bromoacetamido-4-nitrophenol | DTXSID5063239 | 2-Bromo-N-(2-hydroxy-5-nitrophenyl)acetamide | STWBNOBMOCQPLR-UHFFFAOYSA-N | EINECS 223-539-5 | 2-Bromo-N-(2-hydroxy-5-nitrophenyl)acetamide # | AKOS015970431 | Acetamide, 2-bromo-N-(2-hyd

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

UNII-NU328PDK9P | 2-Bromoacetamido-4-nitrophenol | DTXSID5063239 | 2-Bromo-N-(2-hydroxy-5-nitrophenyl)acetamide | STWBNOBMOCQPLR-UHFFFAOYSA-N | EINECS 223-539-5 | 2-Bromo-N-(2-hydroxy-5-nitrophenyl)acetamide # | AKOS015970431 | Acetamide, 2-bromo-N-(2-hyd

Specifications & Purity

≥97%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504762835
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762835
• Canonical Smiles: C1=CC(=C(C=C1[N+](=O)[O-])NC(=O)CBr)O
• IUPAC Name: 2-bromo-N-(2-hydroxy-5-nitrophenyl)acetamide
• InChIKey: STWBNOBMOCQPLR-UHFFFAOYSA-N
• INCHI: 1S/C8H7BrN2O4/c9-4-8(13)10-6-3-5(11(14)15)1-2-7(6)12/h1-3,12H,4H2,(H,10,13)
• Isomeric SMILES: C1=CC(=C(C=C1[N+](=O)[O-])NC(=O)CBr)O
• WGK Germany: 3
• Molecular Weight: 275.06
• Reaxy-Rn: 2740377
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2740377&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 Anilides Nitroaromatic compounds N-arylamides 1-hydroxy-2-unsubstituted benzenoids Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organobromides Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenol - Nitrobenzene - Anilide - Nitroaromatic compound - N-arylamide - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic oxoazanium - Organic nitrogen compound - Organic salt - Organonitrogen compound - Organobromide - Organooxygen compound - Organohalogen compound - Organic oxide - Organic oxygen compound - Alkyl halide - Alkyl bromide - Carbonyl group - Hydrocarbon derivative - Organic cation - 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: Soluble in ethanol (5 mg/ml). Insoluble in water.
• Refractive Index: n20D1.70 (Predicted)
• Boil Point(°C): ~472.3° C at 760 mmHg (Predicted)
• Melt Point(°C): 215-220° C (lit.)(dec.)
• Molecular Weight: 275.060 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 273.959 Da
• Monoisotopic Mass: 273.959 Da
• Topological Polar Surface Area: 95.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 256.000
• 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