4-(3-Hidroxipropil)benzonitrilo - ≥97% , CAS No.83101-12-6

CAS: 83101-12-6 Cat. No.: H195210 Peso molecular: 161.2 Número EC: 103-284-5

GRADE & PURITY ≥97%

Synonyms

3-(4-cyanophenyl)propanol | 3-(4-cyanophenyl)-1-propanol | EN300-137482 | DS-14851 | DLSYBKFKTWXZMU-UHFFFAOYSA-N | AKOS005217797 | SCHEMBL81846 | SB38916 | MFCD09028771 | DTXSID60454565 | 4-(3hydroxypropyl)benzonitrile | 4-(3-hydroxypropyl)benzonitrile |

Storage

Conservar a 2-8°C

Shipped In

Hielo húmedo

Specifications

Sinónimos

3-(4-cyanophenyl)propanol | 3-(4-cyanophenyl)-1-propanol | EN300-137482 | DS-14851 | DLSYBKFKTWXZMU-UHFFFAOYSA-N | AKOS005217797 | SCHEMBL81846 | SB38916 | MFCD09028771 | DTXSID60454565 | 4-(3hydroxypropyl)benzonitrile | 4-(3-hydroxypropyl)benzonitrile |

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Conservar a 2-8°C

Enviado en

Hielo húmedo

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504765979
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765979
• Sonrisas canónicas: C1=CC(=CC=C1CCCO)C#N
• IUPAC Name: 4-(3-hydroxypropyl)benzonitrile
• InChIKey: DLSYBKFKTWXZMU-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO/c11-8-10-5-3-9(4-6-10)2-1-7-12/h3-6,12H,1-2,7H2
• Isómeros SMILES: C1=CC(=CC=C1CCCO)C#N
• Peso molecular: 161.2
• Reaxy-Rn: 5507180
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5507180&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Nitriles Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Cyanide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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

Propiedades químicas y físicas

• Peso molecular: 161.200 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 161.084 Da
• Monoisotopic Mass: 161.084 Da
• Topological Polar Surface Area: 44.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 162.000
• 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