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

CAS: 874-97-5 Cat. No.: H124030 Molecular Weight: 133.15 Beilstein Registry Number: 3235555 EC Number: 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

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

Specifications & Purity

≥98%(GC)

Storage

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

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504761182
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761182
• Canonical Smiles: 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
• Isomeric SMILES: C1=CC(=CC(=C1)C#N)CO
• WGK Germany: 3
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Benzyl alcohols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Refractive Index: 1.5560 - 1.5600
• Flash Point(°F): 228.2 °F
• Flash Point(°C): 109°C(228°F)
• Boil Point(°C): 165°C/16mmHg
• Molecular Weight: 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