3-Hydroxy-4-iodobenzonitrile - ≥95% , CAS No.210962-75-7

CAS: 210962-75-7 Cat. No.: H588102 Molecular Weight: 245.02 EC Number: 861-696-7

GRADE & PURITY ≥95%

Synonyms

Z1269237194 | SY166466 | FT-0735122 | JXTGXKQNEFYEKG-UHFFFAOYSA-N | MFCD12828346 | A856744 | AKOS022287891 | EN300-192875 | SCHEMBL3567872 | AS-33159 | 3-Hydroxy-4-iodobenzonitrile | 3-hydroxy-4-iodo-benzonitrile | Benzonitrile, 3-hydroxy-4-iodo- | MB1204

Storage

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

Shipped In

Wet ice

Specifications

Synonyms

Z1269237194 | SY166466 | FT-0735122 | JXTGXKQNEFYEKG-UHFFFAOYSA-N | MFCD12828346 | A856744 | AKOS022287891 | EN300-192875 | SCHEMBL3567872 | AS-33159 | 3-Hydroxy-4-iodobenzonitrile | 3-hydroxy-4-iodo-benzonitrile | Benzonitrile, 3-hydroxy-4-iodo- | MB1204

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1C#N)O)I
• IUPAC Name: 3-hydroxy-4-iodobenzonitrile
• InChIKey: JXTGXKQNEFYEKG-UHFFFAOYSA-N
• INCHI: 1S/C7H4INO/c8-6-2-1-5(4-9)3-7(6)10/h1-3,10H
• Isomeric SMILES: C1=CC(=C(C=C1C#N)O)I
• Molecular Weight: 245.02
• Reaxy-Rn: 9386888
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9386888&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: O-iodophenols Iodobenzenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl iodides Nitriles Organopnictogen compounds Organooxygen compounds Organoiodides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-iodophenol - 2-halophenol - Benzonitrile - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Iodobenzene - Halobenzene - Aryl iodide - Aryl halide - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organoiodide - Organohalogen 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: 245.020 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 244.934 Da
• Monoisotopic Mass: 244.934 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