4-[N,N-Bis(2-hydroxyethyl)amino]benzaldehyde - ≥97% , CAS No.27913-86-6

CAS: 27913-86-6 Cat. No.: I169230 Molecular Weight: 209.24 EC Number: 627-970-3

GRADE & PURITY ≥97%

Synonyms

4-(bis-(2-hydroxyethyl)amino)-benzaldehyde | 4-(Bis(2-hydroxyethyl)amino)benzaldehyde | SY041246 | 4-[Bis-(2-hydroxyethyl)amino]benzaldehyde | 4-[Bis-(2-hydroxy-ethyl)-amino]-benzaldehyde | 4-[bis(2-hydroxyethyl)amino]benzaldehyde | 4-[bis(2-hydroxyethyl)

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Application

4-[N,N-Bis(2-hydroxyethyl)amino]benzaldehyde is an amine substituted benzaldehyde derivative

Specifications

Synonyms

4-(bis-(2-hydroxyethyl)amino)-benzaldehyde | 4-(Bis(2-hydroxyethyl)amino)benzaldehyde | SY041246 | 4-[Bis-(2-hydroxyethyl)amino]benzaldehyde | 4-[Bis-(2-hydroxy-ethyl)-amino]-benzaldehyde | 4-[bis(2-hydroxyethyl)amino]benzaldehyde | 4-[bis(2-hydroxyethyl)

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488198263
• Canonical Smiles: C1=CC(=CC=C1C=O)N(CCO)CCO
• IUPAC Name: 4-[bis(2-hydroxyethyl)amino]benzaldehyde
• InChIKey: YSDDPNWGLSGZRC-UHFFFAOYSA-N
• INCHI: 1S/C11H15NO3/c13-7-5-12(6-8-14)11-3-1-10(9-15)2-4-11/h1-4,9,13-14H,5-8H2
• Isomeric SMILES: C1=CC(=CC=C1C=O)N(CCO)CCO
• WGK Germany: 3
• Molecular Weight: 209.24
• Reaxy-Rn: 4681686
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4681686&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Dialkylarylamines Benzaldehydes Aniline and substituted anilines 1,2-aminoalcohols Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzaldehyde - Benzoyl - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Aryl-aldehyde - 1,2-aminoalcohol - Tertiary amine - Alkanolamine - Organic nitrogen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Amine - Organic oxygen compound - Aldehyde - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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 water (slightly)
• Refractive Index: n20D 1.63 (Predicted)
• Boil Point(°C): 433.42° C at 760 mmHg (Predicted)
• Melt Point(°C): 55-62° C (lit.)
• Molecular Weight: 209.240 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 209.105 Da
• Monoisotopic Mass: 209.105 Da
• Topological Polar Surface Area: 60.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 173.000
• 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