N-Phenyldiethanolamine - ≥97% , CAS No.120-07-0

CAS: 120-07-0 Cat. No.: P113822 Molecular Weight: 181.23 Beilstein Registry Number: 2096832 EC Number: 204-368-5

GRADE & PURITY ≥97%

Synonyms

N,N-Di(.beta.-hydroxyethyl)aniline | AI3-01739 | N,N-Bis(2-hydroxyethyl)aniline | n,n-bis(2-hydroxyethyl)-aniline | N,N-Diethanolaniline | Z336079346 | DTXCID501962 | EINECS 204-368-5 | PHENYLDIETHANOLAMINE | CHEBI:194838 | Ethanol,2'-(phenylimino)di- | D

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

N, N-Di(.beta.-hydroxyethyl)aniline | AI3-01739 | N, N-Bis(2-hydroxyethyl)aniline | n, n-bis(2-hydroxyethyl)-aniline | N, N-Diethanolaniline | Z336079346 | DTXCID501962 | EINECS 204-368-5 | PHENYLDIETHANOLAMINE | CHEBI:194838 | Ethanol, 2'-(phenylimino)di- | D

Specifications & Purity

≥97%

Storage

Protected from light, Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)N(CCO)CCO
• IUPAC Name: 2-[N-(2-hydroxyethyl)anilino]ethanol
• InChIKey: OJPDDQSCZGTACX-UHFFFAOYSA-N
• INCHI: 1S/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2
• Isomeric SMILES: C1=CC=C(C=C1)N(CCO)CCO
• WGK Germany: 2
• RTECS: KM2100000
• Molecular Weight: 181.23
• Beilstein: 2096832
• Reaxy-Rn: 2096832
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2096832&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: Aniline and substituted anilines 1,2-aminoalcohols Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Dialkylarylamine - Benzenoid - Monocyclic benzene moiety - 1,2-aminoalcohol - Alkanolamine - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - 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

Chemical and Physical Properties

• Solubility: Soluble in water 3g/L @ 20℃.
• Sensitivity: Light & Moisture & Air Sensitive
• Flash Point(°F): 392 °F
• Flash Point(°C): 200℃
• Boil Point(°C): 270°C
• Melt Point(°C): 55-59°C
• Molecular Weight: 181.230 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 181.11 Da
• Monoisotopic Mass: 181.11 Da
• Topological Polar Surface Area: 43.700 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 118.000
• 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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