4-(4-Bromophenylthio)-3-nitrobenzaldehyde , CAS No.175278-49-6

CAS: 175278-49-6 Cat. No.: B1344111 Summenformel: C₁₃H₈BrNO₃S Molekulargewicht: 338.19 PubChem CID: 4681180

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Verschickt in

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Namen und Kennungen

• Kanonisches Lächeln: C1=CC(=CC=C1SC2=C(C=C(C=C2)C=O)[N+](=O)[O-])Br
• IUPAC Name: 4-(4-bromophenyl)sulfanyl-3-nitrobenzaldehyde
• InChIKey: NIKKSXPLNKTMPF-UHFFFAOYSA-N
• INCHI: 1S/C13H8BrNO3S/c14-10-2-4-11(5-3-10)19-13-6-1-9(8-16)7-12(13)15(17)18/h1-8H
• Isomere SMILES: C1=CC(=CC=C1SC2=C(C=C(C=C2)C=O)[N+](=O)[O-])Br
• PubChem CID: 4681180
• Molekulargewicht: 338.19

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzaldehydes
• Alternative Parents: Diarylthioethers Thiophenol ethers Benzaldehydes Benzoyl derivatives Nitroaromatic compounds Bromobenzenes Aryl bromides Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organic salts Organobromides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzaldehyde - Diarylthioether - Aryl thioether - Nitroaromatic compound - Benzaldehyde - Benzoyl - Thiophenol ether - Bromobenzene - Halobenzene - Aryl-aldehyde - Aryl bromide - Aryl halide - Organic nitro compound - C-nitro compound - Sulfenyl compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Thioether - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organosulfur compound - Organic nitrogen compound - Organonitrogen compound - Organobromide - Organooxygen compound - Organohalogen compound - Organic salt - Aldehyde - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic cation - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 138-139°
• Molekulargewicht: 338.180 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 336.941 Da
• Monoisotopic Mass: 336.941 Da
• Topological Polar Surface Area: 88.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 328.000
• 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

Häufig gestellte Fragen

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 175278-49-6, the molecular formula is C13H8BrNO3S, and the molecular weight is 338.19 g/mol. InChIKey NIKKSXPLNKTMPF-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.