2-Nitrobenzaldehyde semicarbazone - analytical standard , CAS No.16004-43-6

CAS: 16004-43-6 Cat. No.: N114280 Molecular Weight: 208.17

GRADE & PURITY Analytical standard

Synonyms

2-Nitro-benzaldehyde-semicarbazone-[13C,15N2] | HY-138538 | Hydrazinecarboxamide, 2-[(2-nitrophenyl)methylene]- | 2-Nitrobenzaldehyde semicarbazone, VETRANAL(TM), analytical standard | AKOS000272716 | AB00673707-01 | 2-Nitrobenzaldehyde semicarbazone | 2-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-Nitro-benzaldehyde-semicarbazone-[13C, 15N2] | HY-138538 | Hydrazinecarboxamide, 2-[(2-nitrophenyl)methylene]- | 2-Nitrobenzaldehyde semicarbazone, VETRANAL(TM), analytical standard | AKOS000272716 | AB00673707-01 | 2-Nitrobenzaldehyde semicarbazone | 2-

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C=NNC(=O)N)[N+](=O)[O-]
• IUPAC Name: [(E)-(2-nitrophenyl)methylideneamino]urea
• InChIKey: OEOKLBSECDAYSM-BJMVGYQFSA-N
• INCHI: 1S/C8H8N4O3/c9-8(13)11-10-5-6-3-1-2-4-7(6)12(14)15/h1-5H,(H3,9,11,13)/b10-5+
• Isomeric SMILES: C1=CC=C(C(=C1)/C=N/NC(=O)N)[N+](=O)[O-]
• WGK Germany: 3
• Molecular Weight: 208.17
• Reaxy-Rn: 2619584
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2619584&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: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Semicarbazones Organic carbonic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Semicarbazone - Semicarbazide - C-nitro compound - Carbonic acid derivative - Organic nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carbonyl group - Organic zwitterion - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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

• Molecular Weight: 208.170 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 208.06 Da
• Monoisotopic Mass: 208.06 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 274.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1