N-(2-hydroxy-2-phenylethyl)acetamide , CAS No.3306-05-6

CAS: 3306-05-6 Cat. No.: N1041017 분자식: C₁₀H₁₃NO₂ 분자량: 179.220

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

• 정식 스마일: CC(=O)NCC(C1=CC=CC=C1)O
• IUPAC Name: N-(2-hydroxy-2-phenylethyl)acetamide
• InChIKey: KJCJYQYRPOJUKJ-UHFFFAOYSA-N
• INCHI: 1S/C10H13NO2/c1-8(12)11-7-10(13)9-5-3-2-4-6-9/h2-6,10,13H,7H2,1H3,(H,11,12)
• 분자량: 179.220

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Acetamides Secondary carboxylic acid amides Secondary alcohols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Acetamide - Carboxamide group - Secondary alcohol - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic oxygen compound - Aromatic alcohol - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

화학 및 물리적 특성

• 분자량: 179.220 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 179.095 Da
• Monoisotopic Mass: 179.095 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 164.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1