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4，5-DIHYDROXYPHTHALONITRILE - ≥95%, high purity , CAS No.300853-66-1

COA

Grade & Purity:

≥95%

Cas Number: 300853-66-1
Molecular Weight: 160.13
PubChem CID: 643390

In stock

Item Number

D698602

Grouped product items
SKU	Size	Availability	Price	Qty
D698602-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,954.90

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-2-unsubstituted benzenoids Nitriles Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Catechol - Benzonitrile - 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
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

Names and Identifiers

IUPAC Name	4,5-dihydroxybenzene-1,2-dicarbonitrile
INCHI	InChI=1S/C8H4N2O2/c9-3-5-1-7(11)8(12)2-6(5)4-10/h1-2,11-12H
InChIKey	YOFFYWYKQYCONO-UHFFFAOYSA-N
Smiles	C1=C(C(=CC(=C1O)O)C#N)C#N
Isomeric SMILES	C1=C(C(=CC(=C1O)O)C#N)C#N
PubChem CID	643390
Molecular Weight	160.13

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	160.130 g/mol
XLogP3	0.600
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	160.027 Da
Monoisotopic Mass	160.027 Da
Topological Polar Surface Area	88.000 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	231.000
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

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