3-(Hydroxymethyl)benzonitrile - ≥98%(GC) , CAS No.874-97-5

CAS: 874-97-5 Cat. No.: H124030 Summenformel: C₈H₇NO Molekulargewicht: 133.15 Beilstein Registry Number: 3235555 EG-Nummer: 628-968-5

GRADE & PURITY ≥98%(GC)

Synonyms

3-(hydroxymethyl)benzenecarbonitrile | SY052789 | Z335244900 | 3-(Hydroxymethyl)benzonitrile, >=98.0% (GC) | m-cyanobenzyl alcohol | 3-(Hydroxymethyl)benzonitrile | A842247 | DTXSID50370442 | CL8196 | J-512360 | MFCD01321087 | AKOS000249108 | 3-HYROXYMETH

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyme

3-(hydroxymethyl)benzenecarbonitrile | SY052789 | Z335244900 | 3-(Hydroxymethyl)benzonitrile, >=98.0% (GC) | m-cyanobenzyl alcohol | 3-(Hydroxymethyl)benzonitrile | A842247 | DTXSID50370442 | CL8196 | J-512360 | MFCD01321087 | AKOS000249108 | 3-HYROXYMETH

Spezifikationen & Reinheit

≥98%(GC)

Storage

Store at 2-8°C,Protected from light,Argon charged

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%(GC)

Namen und Kennungen

Pubchem Sid

504761182

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504761182

Kanonisches Lächeln

C1=CC(=CC(=C1)C#N)CO

IUPAC Name

3-(hydroxymethyl)benzonitrile

InChIKey

PCOFIIVWHXIDGT-UHFFFAOYSA-N

INCHI

1S/C8H7NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,10H,6H2

Isomere SMILES

C1=CC(=CC(=C1)C#N)CO

WGK Deutschland

3

Molekulargewicht

133.15

Beilstein

3235555

Reaxy-Rn

3235555

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3235555&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzyl alcohols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzyl alcohols
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl alcohols
• Alternative Parents: Benzonitriles Nitriles Primary alcohols Organopnictogen compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl alcohol - Benzonitrile - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.
• 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Light sensitive
• Brechungsindex: 1.5560 - 1.5600
• Flammpunkt (°F): 228.2 °F
• Flammpunkt (°C): 109°C(228°F)
• Siedepunkt (°C): 165°C/16mmHg
• Molekulargewicht: 133.150 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 133.053 Da
• Monoisotopic Mass: 133.053 Da
• Topological Polar Surface Area: 44.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 147.000
• 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

Häufig gestellte Fragen

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C, protected from light, under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

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 874-97-5, the molecular formula is C8H7NO, and the molecular weight is 133.15 g/mol. InChIKey PCOFIIVWHXIDGT-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.