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

CAS: 628-22-8 Cat. No.: H696403 분자식: C₄H₇NO 분자량: 85.11 EC 번호: 659-527-5

등급 & 순도 ≥98%

Synonyms

4-Hydroxy-Butyronitrile | Nsc3805

Storage

Store at 2-8°C

Shipped In

Wet ice

사양

동의어

4-Hydroxy-Butyronitrile | Nsc3805

사양 및 순도

≥98%

보관 조건

Store at 2-8°C

배송

Wet ice

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순수함

≥98%

이름과 식별자

Pubchem Sid

528760976

정식 스마일

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

이성체 SMILES

C(CC#N)CO

대체 CAS

628-22-8

NSC 번호

3805

분자량

85.11

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 분자량: 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