3-Diethylaminophenol - ≥97% , CAS No.91-68-9

CAS: 91-68-9 Cat. No.: D106258 Molecular Weight: 165.23 Beilstein Registry Number: 908212 EC Number: 202-090-9

GRADE & PURITY ≥97%

Synonyms

Phenol, 3-(diethylamino)- | 3-Hydroxy-N,N-diethylaniline | 3-(N,N-diethlyamino)phenol | A860259 | DTXCID205037 | NCGC00257792-01 | NSC93934 | NSC-93934 | O0Y | 3-diethylaminophenol; N,N-Diethyl-3-aminophenol | NSC 93934 | 3-(Diethylamino) Phenol | CCG-357

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

3-Diethylaminophenol is raw material required for the synthesis of Rhodamine derivatives。

3-Diethylaminophenol was used as starting reagent for the synthesis of silyloxyaniline. It was used in the synthesis of Nile Red and its hydroxy-derivative.

Specifications

Synonyms

Phenol, 3-(diethylamino)- | 3-Hydroxy-N, N-diethylaniline | 3-(N, N-diethlyamino)phenol | A860259 | DTXCID205037 | NCGC00257792-01 | NSC93934 | NSC-93934 | O0Y | 3-diethylaminophenol; N, N-Diethyl-3-aminophenol | NSC 93934 | 3-(Diethylamino) Phenol | CCG-357

Specifications & Purity

≥97%

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

≥97%

Names and Identifiers

• Pubchem Sid: 504751239
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751239
• Canonical Smiles: CCN(CC)C1=CC(=CC=C1)O
• IUPAC Name: 3-(diethylamino)phenol
• InChIKey: WAVOOWVINKGEHS-UHFFFAOYSA-N
• INCHI: 1S/C10H15NO/c1-3-11(4-2)9-6-5-7-10(12)8-9/h5-8,12H,3-4H2,1-2H3
• Isomeric SMILES: CCN(CC)C1=CC(=CC=C1)O
• WGK Germany: 3
• RTECS: SL0550500
• UN Number: 2512
• Packing Group: III
• Molecular Weight: 165.23
• Beilstein: 908212
• Reaxy-Rn: 908212
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=908212&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Tertiary alkylarylamines
            • Level7 Dialkylarylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines - Tertiary alkylarylamines
• Direct Parent: Dialkylarylamines
• Alternative Parents: m-Aminophenols Aniline and substituted anilines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-aminophenol - Aniline or substituted anilines - Dialkylarylamine - Aminophenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.
• 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

Associated Targets(Human)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Sensitivity: Air Sensitive,Heat Sensitive
• Flash Point(°F): 285.8 °F
• Flash Point(°C): 141 °C
• Boil Point(°C): 170 °C/15 mmHg
• Melt Point(°C): 72.0-75.0°C
• Molecular Weight: 165.230 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 165.115 Da
• Monoisotopic Mass: 165.115 Da
• Topological Polar Surface Area: 23.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 123.000
• 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

References

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