4-Ethyl-3-nitrobenzoic acid - ≥98% , CAS No.103440-95-5

CAS: 103440-95-5 Cat. No.: E189429 分子式: C₉H₉NO₄ 分子量: 195.17 EC番号: 859-985-8

GRADE & PURITY ≥98%

Synonyms

A800740 | D78273 | 4-ethyl-3-nitrobenzoic acid | 4-ethyl-3-nitro-benzoic acid | A3607 | AS-15766 | DUTYVLOGZGRKMA-UHFFFAOYSA-N | DTXSID60429096 | 3-Nitro-4-ethylbenzoic acid | 3-Nitro-4-ethyl-benzoic acid | 4-ethyl-3-nitrobenzoicacid | AKOS009485959 | Z42

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

A800740 | D78273 | 4-ethyl-3-nitrobenzoic acid | 4-ethyl-3-nitro-benzoic acid | A3607 | AS-15766 | DUTYVLOGZGRKMA-UHFFFAOYSA-N | DTXSID60429096 | 3-Nitro-4-ethylbenzoic acid | 3-Nitro-4-ethyl-benzoic acid | 4-ethyl-3-nitrobenzoicacid | AKOS009485959 | Z42

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

• パブケム・シド: 488196262
• カノニカル・スマイル: CCC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]
• IUPAC Name: 4-ethyl-3-nitrobenzoic acid
• InChIKey: DUTYVLOGZGRKMA-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO4/c1-2-6-3-4-7(9(11)12)5-8(6)10(13)14/h3-5H,2H2,1H3,(H,11,12)
• 異性体SMILES: CCC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]
• 分子量: 195.17
• Reaxy-Rn: 2581868
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2581868&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: Nitrobenzenes Benzoic acids Nitroaromatic compounds Benzoyl derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Organooxygen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic salt - Organic nitrogen compound - Organic cation - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid 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

化学的性質と物理的性質

• 分子量: 195.170 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 195.053 Da
• Monoisotopic Mass: 195.053 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 235.000
• 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