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

CAS: 17345-61-8 Cat. No.: D154618 Formula: C₇H₅NO₂ Molecular Weight: 135.12 Beilstein Registry Number: 10(4)1489 EC Number: 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

Overview

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

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

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

504755859

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504755859

Canonical Smiles

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

Isomeric SMILES

C1=CC(=C(C=C1C#N)O)O

WGK Germany

3

Alternate CAS

17345-61-8

MeSH Entry Terms

3,4-dihydroxybenzonitrile

Molecular Weight

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
    • Class Phenols
      • Subclass Benzenediols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• x_melt_point_char: 153-156°C
• Molecular Weight: 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 17345-61-8, the molecular formula is C7H5NO2, and the molecular weight is 135.12 g/mol. InChIKey NUWHYWYSMAPBHK-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.