4-Fluoro-2-hydroxybenzonitrile - ≥98% , CAS No.186590-01-2

CAS: 186590-01-2 Cat. No.: F587833 Molecular Weight: 137.11 EC Number: 866-769-7

GRADE & PURITY ≥98%

Synonyms

DTXSID70452436 | MFCD13185487 | AKOS015856126 | SCHEMBL2525720 | 4-FLUORO-2-HYDROXYBENZONITRILE | 4-fluoro-2-hydroxy-benzonitrile | FT-0714098 | MB13366 | CL8212 | DS-9370 | Benzonitrile, 4-fluoro-2-hydroxy- | SY108194 | A4128 | ZAYFMRICIYQIAP-UHFFFAOYSA-

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

DTXSID70452436 | MFCD13185487 | AKOS015856126 | SCHEMBL2525720 | 4-FLUORO-2-HYDROXYBENZONITRILE | 4-fluoro-2-hydroxy-benzonitrile | FT-0714098 | MB13366 | CL8212 | DS-9370 | Benzonitrile, 4-fluoro-2-hydroxy- | SY108194 | A4128 | ZAYFMRICIYQIAP-UHFFFAOYSA-

Specifications & Purity

≥98%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504765906
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765906
• Canonical Smiles: C1=CC(=C(C=C1F)O)C#N
• IUPAC Name: 4-fluoro-2-hydroxybenzonitrile
• InChIKey: ZAYFMRICIYQIAP-UHFFFAOYSA-N
• INCHI: 1S/C7H4FNO/c8-6-2-1-5(4-9)7(10)3-6/h1-3,10H
• Isomeric SMILES: C1=CC(=C(C=C1F)O)C#N
• Molecular Weight: 137.11
• Reaxy-Rn: 8829814
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8829814&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: M-fluorophenols Fluorobenzenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Nitriles Organooxygen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - 3-halophenol - 3-fluorophenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Fluorobenzene - Phenol - Halobenzene - Aryl fluoride - Aryl halide - Carbonitrile - Nitrile - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Cyanide - Organic oxygen 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

Chemical and Physical Properties

• Molecular Weight: 137.110 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 137.028 Da
• Monoisotopic Mass: 137.028 Da
• Topological Polar Surface Area: 44.000 Ų
• Heavy Atom Count: 10
• 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