O-Benzoyl-N-methylhydroxylamine Hydrochloride - ≥98% , CAS No.27130-46-7

CAS: 27130-46-7 Cat. No.: O159914 Molecular Weight: 187.62

GRADE & PURITY ≥98%

Synonyms

O-Benzoyl-N-methylhydroxylamineHydrochloride | DTXSID60469472 | MFCD08705298 | ADENOSINE5-DIPHOSPHATEMONOPOTASSIUMSALT | SCHEMBL1703901 | T70697 | CBA13046 | methylamino benzoate;hydrochloride | O-Benzoyl-N-methylhydroxylamine Hydrochloride | B3239

Storage

Room temperature

Shipped In

Normal

Overview

It is Benzoylation Reagents Simple Tools for a-Oxygenation of Aldehydes and Ketones.

Specifications

Synonyms

O-Benzoyl-N-methylhydroxylamineHydrochloride | DTXSID60469472 | MFCD08705298 | ADENOSINE5-DIPHOSPHATEMONOPOTASSIUMSALT | SCHEMBL1703901 | T70697 | CBA13046 | methylamino benzoate;hydrochloride | O-Benzoyl-N-methylhydroxylamine Hydrochloride | B3239

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488197622
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197622
• Canonical Smiles: CNOC(=O)C1=CC=CC=C1.Cl
• IUPAC Name: methylamino benzoate;hydrochloride
• InChIKey: FTCDQNQIGUCFSA-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO2.ClH/c1-9-11-8(10)7-5-3-2-4-6-7;/h2-6,9H,1H3;1H
• Isomeric SMILES: CNOC(=O)C1=CC=CC=C1.Cl
• WGK Germany: 3
• Molecular Weight: 187.62
• Reaxy-Rn: 4560506
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4560506&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: Benzoic acids and derivatives
• Alternative Parents: Benzoyl derivatives Carboxylic acids and derivatives Organooxygen compounds Organonitrogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid or derivatives - Benzoyl - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.
• 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

• Melt Point(°C): 136°C(lit.)
• Molecular Weight: 187.620 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 187.04 Da
• Monoisotopic Mass: 187.04 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 130.000
• 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: 2

XLogP3