5-chloro-2-hydroxybenzonitrile - ≥98% , CAS No.13589-72-5

CAS: 13589-72-5 Cat. No.: C419962 Fórmula: C₇H₄ClNO Peso molecular: 153.57 Número CE: 802-878-8

GRADE & PURITY ≥98%

Synonyms

AMY28369 | 5-chloro-2-hydroxybenzonitrile | 5-chloro-2-hydroxy-benzonitrile | DTXSID00380516 | XWQDMIXVAYAZGB-UHFFFAOYSA-N | 2-cyano-4-chlorophenol | 2-cyano-4-chloro-phenol | J-514930 | Q27455337 | Benzonitrile, 5-chloro-2-hydroxy- | A886921 | AKOS000313

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

AMY28369 | 5-chloro-2-hydroxybenzonitrile | 5-chloro-2-hydroxy-benzonitrile | DTXSID00380516 | XWQDMIXVAYAZGB-UHFFFAOYSA-N | 2-cyano-4-chlorophenol | 2-cyano-4-chloro-phenol | J-514930 | Q27455337 | Benzonitrile, 5-chloro-2-hydroxy- | A886921 | AKOS000313

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Store at 2-8°C,Argon charged

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%

Nomes e identificadores

• Pubchem Sid: 504761975
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761975
• Sorrisos canónicos: C1=CC(=C(C=C1Cl)C#N)O
• IUPAC Name: 5-chloro-2-hydroxybenzonitrile
• InChIKey: XWQDMIXVAYAZGB-UHFFFAOYSA-N
• INCHI: 1S/C7H4ClNO/c8-6-1-2-7(10)5(3-6)4-9/h1-3,10H
• SMILES isoméricas: C1=CC(=C(C=C1Cl)C#N)O
• Peso molecular: 153.57
• Reaxy-Rn: 2085712
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2085712&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: P-chlorophenols Chlorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Nitriles Organopnictogen compounds Organooxygen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - 4-chlorophenol - 4-halophenol - 1-hydroxy-2-unsubstituted benzenoid - Chlorobenzene - Phenol - Halobenzene - Aryl chloride - Aryl halide - Carbonitrile - Nitrile - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 153.560 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 152.998 Da
• Monoisotopic Mass: 152.998 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