3-Cyanophenol - ≥98% , CAS No.873-62-1

CAS: 873-62-1 Cat. No.: C139371 Formula: NCC₆H₄OH Molecular Weight: 119.12 Beilstein Registry Number: 2041515 EC Number: 212-845-4

GRADE & PURITY ≥98%

Synonyms

3-Cyanophenol, 99% | AC-24361 | NSC60108 | NSC-60108 | 3-hydroxy benzonitrile | 9W9 | EINECS 212-845-4 | 3-Hydroxybenzoic acid nitrile | 3-Hydroxybenzonitrile | Benzonitrile, m-hydroxy- | Z56969327 | F1905-7024 | AM20060060 | PS-5804 | EN300-17634 | InChI

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

3-Hydroxybenzonitrile, is an intermediate that can be used for the synthesis of new Serotonin 5 -HT1A receptor agonists having antinociceptive activity in vivo.

Specifications

Synonyms

3-Cyanophenol, 99% | AC-24361 | NSC60108 | NSC-60108 | 3-hydroxy benzonitrile | 9W9 | EINECS 212-845-4 | 3-Hydroxybenzoic acid nitrile | 3-Hydroxybenzonitrile | Benzonitrile, m-hydroxy- | Z56969327 | F1905-7024 | AM20060060 | PS-5804 | EN300-17634 | InChI

Specifications & Purity

≥98%

Storage

Room temperature,Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488181842
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181842
• Canonical Smiles: C1=CC(=CC(=C1)O)C#N
• IUPAC Name: 3-hydroxybenzonitrile
• InChIKey: SGHBRHKBCLLVCI-UHFFFAOYSA-N
• INCHI: 1S/C7H5NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H
• Isomeric SMILES: C1=CC(=CC(=C1)O)C#N
• WGK Germany: 2
• Molecular Weight: 119.12
• Beilstein: 2041515
• Reaxy-Rn: 2041515
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2041515&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Nitriles Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: 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

Associated Targets(Human)

ALB Tchem Serum albumin (2651 Activities)

Discover Target: ALB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly soluble in water.
• Sensitivity: Air sensitive
• Melt Point(°C): 80 °C
• Molecular Weight: 119.120 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 119.037 Da
• Monoisotopic Mass: 119.037 Da
• Topological Polar Surface Area: 44.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 135.000
• 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

References

1. Biao Yang, Xinbo Yang, Yuchuan Li, Siping Pang.  (2023)  The Design, Synthesis and Application of Nitrogen Heteropolycyclic Compounds with UV Resistance Properties.  INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES,  24  (9): (7882).  [PMID:37175588] [10.3390/ijms24097882]