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

CAS: 628-22-8 Cat. No.: H696403 Formula: C₄H₇NO Peso molecolare: 85.11 Numero EC: 659-527-5

QUALITÀ & PUREZZA ≥98%

Synonyms

4-Hydroxy-Butyronitrile | Nsc3805

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifiche

Sinonimi

4-Hydroxy-Butyronitrile | Nsc3805

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Store at 2-8°C

Spedito in

Wet ice

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Purezza

≥98%

Nomi e identificatori

Pubchem Sid

528760976

Sorrisi canonici

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

Isomeri SMILES

C(CC#N)CO

CAS alternativo

628-22-8

Numero NSC

3805

Peso molecolare

85.11

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 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