3-Nitrobenzene-1,2-diol - ≥95% , CAS No.6665-98-1

CAS: 6665-98-1 Cat. No.: N735315 Molecular Weight: 155.11 EC Number: 109-602-9 PubChem CID: 4675622

GRADE & PURITY ≥95%

Synonyms

3-Nitrocatechol | 3-nitro-1,2-benzenediol | MFCD00463758

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

3-Nitrocatechol | 3-nitro-1, 2-benzenediol | MFCD00463758

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 528759128
• Canonical Smiles: C1=CC(=C(C(=C1)O)O)[N+](=O)[O-]
• IUPAC Name: 3-nitrobenzene-1,2-diol
• InChIKey: YHKWFDPEASWKFQ-UHFFFAOYSA-N
• INCHI: 1S/C6H5NO4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H
• Isomeric SMILES: C1=CC(=C(C(=C1)O)O)[N+](=O)[O-]
• PubChem CID: 4675622
• Molecular Weight: 155.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Nitrophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Nitrophenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenols
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Catechols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organooxygen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenol - Nitrobenzene - Nitroaromatic compound - Catechol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organonitrogen compound - Organic salt - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenols. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.
• 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

Associated Targets(Human)

XDH Tclin Xanthine dehydrogenase (1038 Activities)

Discover Target: XDH

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NOS1 Tchem Nitric-oxide synthase, brain (1786 Activities)

Discover Target: NOS1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 155.110 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 155.022 Da
• Monoisotopic Mass: 155.022 Da
• Topological Polar Surface Area: 86.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 155.000
• 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