4-Hydroxybutanenitrile - ≥98% , CAS No.628-22-8

CAS: 628-22-8 Cat. No.: H696403 分子式: C₄H₇NO 分子量: 85.11 EC番号: 659-527-5

グレード＆純度 ≥98%

Synonyms

4-Hydroxy-Butyronitrile | Nsc3805

Storage

Store at 2-8°C

Shipped In

Wet ice

仕様

同義語

4-Hydroxy-Butyronitrile | Nsc3805

仕様と純度

≥98%

保管条件

Store at 2-8°C

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%

名前と識別子

パブケム・シド

528760976

カノニカル・スマイル

C(CC#N)CO

IUPAC Name

4-hydroxybutanenitrile

InChIKey

BAQQRABCRRQRSR-UHFFFAOYSA-N

INCHI

1S/C4H7NO/c5-3-1-2-4-6/h6H,1-2,4H2

異性体SMILES

C(CC#N)CO

代替CAS番号

628-22-8

NSC番号

3805

分子量

85.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • 分類 Organonitrogen compounds
      • Subclass Organic cyanides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• 分類: Organonitrogen compounds
• Subclass: Organic cyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitriles
• Alternative Parents: Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Nitrile - Carbonitrile - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound
• 説明: This compound belongs to the class of organic compounds known as nitriles. These are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
• 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

化学的性質と物理的性質

• 分子量: 85.100 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 85.0528 Da
• Monoisotopic Mass: 85.0528 Da
• Topological Polar Surface Area: 44.000 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 61.200
• 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