3,4-Dihydroxybenzonitrile - ≥98% , CAS No.17345-61-8

CAS: 17345-61-8 Cat. No.: D154618 Fórmula: C₇H₅NO₂ Peso molecular: 135.12 Beilstein Registry Number: 10(4)1489 Número CE: 241-367-9

GRADE & PURITY ≥98%

Synonyms

AKOS000304429 | Protocatechunitrile | 3,4-Dihydroxybenzonitrile, 97% | AC-5998 | 3,4 Dihydroxy benzonitrile | 4-Cyanopyrocatechol | 3,4-dihydroxy-benzonitrile | SCHEMBL217250 | EINECS 241-367-9 | 4-Cyanocatechol | A21164 | Protocatechuonitrile | MFCD00016

Storage

Room temperature

Shipped In

Normal

Visão geral

3,4-Dihydroxybenzonitrile can be prepared from 4-hydroxy-3-methoxybenzonitrile. It can also be synthesized by reacting 3,4-dimethoxybenzonitrile, lithium diisopropylamide (LDA) and 1,3-dimethyl-2-imidazolidinone (DMEU).

Specifications

Sinónimos

AKOS000304429 | Protocatechunitrile | 3,4-Dihydroxybenzonitrile, 97% | AC-5998 | 3,4 Dihydroxy benzonitrile | 4-Cyanopyrocatechol | 3,4-dihydroxy-benzonitrile | SCHEMBL217250 | EINECS 241-367-9 | 4-Cyanocatechol | A21164 | Protocatechuonitrile | MFCD00016

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

• Pubchem Sid: 504755859
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755859
• Sorrisos canónicos: C1=CC(=C(C=C1C#N)O)O
• IUPAC Name: 3,4-dihydroxybenzonitrile
• InChIKey: NUWHYWYSMAPBHK-UHFFFAOYSA-N
• INCHI: 1S/C7H5NO2/c8-4-5-1-2-6(9)7(10)3-5/h1-3,9-10H
• SMILES isoméricas: C1=CC(=C(C=C1C#N)O)O
• WGK Alemanha: 3
• CAS alternativo: 17345-61-8
• Termos de entrada MeSH: 3,4-dihydroxybenzonitrile
• Peso molecular: 135.12
• Beilstein: 10(4)1489
• Reaxy-Rn: 2082204
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2082204&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenols
      • Subclass Benzenediols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenols
• Subclass: Benzenediols
• Intermediate Tree Nodes: Not available
• Direct Parent: Catechols
• Alternative Parents: Benzonitriles 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Nitriles Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Catechol - Benzonitrile - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as catechols. These are compounds containing a 1,2-benzenediol moiety.
• 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

• Solubilidade: Soluble in Methanol
• Ponto de fusão (°C): 153-156°C
• Peso molecular: 135.120 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 135.032 Da
• Monoisotopic Mass: 135.032 Da
• Topological Polar Surface Area: 64.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 160.000
• 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