4-(3-Hydroxypropyl)benzonitrile - ≥97% , CAS No.83101-12-6

CAS: 83101-12-6 Cat. No.: H195210 Fórmula: C₁₀H₁₁NO Peso molecular: 161.2 Número CE: 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

Store at 2-8°C

Shipped In

Wet ice

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 |

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

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

Pureza

≥97%

Nomes e identificadores

Pubchem Sid

504765979

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504765979

Sorrisos canónicos

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

SMILES isoméricas

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
    • Classe Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrição: 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

Propriedades químicas e 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 83101-12-6, the molecular formula is C10H11NO, and the molecular weight is 161.2 g/mol. InChIKey DLSYBKFKTWXZMU-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.