2-Hydroxy-3-nitrobenzaldehyde - ≥98% , CAS No.5274-70-4

CAS: 5274-70-4 Cat. No.: H122467 Molecular Weight: 167.12 Beilstein Registry Number: 8(4)232 EC Number: 226-098-7

GRADE & PURITY ≥98%

Synonyms

BDBM111030 | DTXSID8063753 | SY026438 | A829231 | Benzaldehyde, 2-hydroxy-3-nitro- | HN7XR99LDF | BP-13096 | 3-NITROSALICYLAIDEHYDE | BBL023464 | NSC38026 | NSC-38026 | NSC-18469 | 3-Nitrosalicylaldehyde | SCHEMBL311131 | 2-Hydroxy-3-nitrobenzaldehyde | 3

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

2-Hydroxy-3-nitrobenzaldehyde can be extracted from the leaves of Actephila merrilliana. Its molecule is planar. On reaction with dapsone, it affords a colorless solution.

application：

2-Hydroxy-3-nitrobenzaldehyde may be used in the synthesis of 5-acetyl-4-aryl-6-methyl-1,2,3,4-tetrahydro pyrimidine.

Specifications

Synonyms

BDBM111030 | DTXSID8063753 | SY026438 | A829231 | Benzaldehyde, 2-hydroxy-3-nitro- | HN7XR99LDF | BP-13096 | 3-NITROSALICYLAIDEHYDE | BBL023464 | NSC38026 | NSC-38026 | NSC-18469 | 3-Nitrosalicylaldehyde | SCHEMBL311131 | 2-Hydroxy-3-nitrobenzaldehyde | 3

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488185646
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185646
• Canonical Smiles: C1=CC(=C(C(=C1)[N+](=O)[O-])O)C=O
• IUPAC Name: 2-hydroxy-3-nitrobenzaldehyde
• InChIKey: NUGOTBXFVWXVTE-UHFFFAOYSA-N
• INCHI: 1S/C7H5NO4/c9-4-5-2-1-3-6(7(5)10)8(11)12/h1-4,10H
• Isomeric SMILES: C1=CC(=C(C(=C1)[N+](=O)[O-])O)C=O
• WGK Germany: 3
• Molecular Weight: 167.12
• Beilstein: 8(4)232
• Reaxy-Rn: 2047883
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2047883&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzaldehydes
• Alternative Parents: Nitrophenols Hydroxybenzaldehydes Nitroaromatic compounds Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzaldehyde - Nitrophenol - Hydroxybenzaldehyde - Benzaldehyde - Nitroaromatic compound - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - Phenol - Aryl-aldehyde - Vinylogous acid - C-nitro compound - Organic nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Aldehyde - Organic oxide - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzaldehydes. These are nitrobenzenes that carry an aldehyde group at any position of the benzene ring.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Air Sensitive
• Melt Point(°C): 105-109°C
• Molecular Weight: 167.120 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 167.022 Da
• Monoisotopic Mass: 167.022 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 188.000
• 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