3-Hydroxyglutaronitrile - ≥95% , CAS No.13880-89-2

CAS: 13880-89-2 Cat. No.: H302791 Fórmula: C₅H₆N₂O Peso molecular: 110.12 Número CE: 604-095-5

GRADE & PURITY ≥95%

Synonyms

A807444 | Q27454928 | BUTYL3-CHLOROPROPYLSULFONATE | Z1255419656 | DTXSID30326982 | SY053470 | InChI=1/C5H6N2O/c6-3-1-5(8)2-4-7/h5,8H,1-2H | H0897 | I10215 | 3-Hydroxyglutaronitrile | AKOS016001340 | AS-49431 | FT-0615843 | Pentanedinitrile, 3-hydroxy- |

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

A807444 | Q27454928 | BUTYL3-CHLOROPROPYLSULFONATE | Z1255419656 | DTXSID30326982 | SY053470 | InChI=1/C5H6N2O/c6-3-1-5(8)2-4-7/h5,8H,1-2H | H0897 | I10215 | 3-Hydroxyglutaronitrile | AKOS016001340 | AS-49431 | FT-0615843 | Pentanedinitrile, 3-hydroxy- |

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Store at 2-8°C,Argon charged

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥95%

Nomes e identificadores

• Pubchem Sid: 528759217
• Sorrisos canónicos: C(C#N)C(CC#N)O
• IUPAC Name: 3-hydroxypentanedinitrile
• InChIKey: NMFITULDMUZCQD-UHFFFAOYSA-N
• INCHI: 1S/C5H6N2O/c6-3-1-5(8)2-4-7/h5,8H,1-2H2
• SMILES isoméricas: C(C#N)C(CC#N)O
• Peso molecular: 110.12
• Reaxy-Rn: 1741801
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1741801&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Alcohols and polyols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Not available
• Direct Parent: Secondary alcohols
• Alternative Parents: Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Secondary alcohol - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
• 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

Propriedades químicas e físicas

• Sensibilidade: Air Sensitive,Heat Sensitive
• Índice de refração: 1.46
• Ponto de ebulição (°C): 203 °C/11 mmHg
• Peso molecular: 110.110 g/mol
• XLogP3: -1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 110.048 Da
• Monoisotopic Mass: 110.048 Da
• Topological Polar Surface Area: 67.800 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 128.000
• 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