4-Isopropyl-2-nitrobenzoic acid - ≥98% , CAS No.35480-95-6

CAS: 35480-95-6 Cat. No.: I770399 Molecular Weight: 209.20

GRADE & PURITY ≥98%

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)C1=CC(=C(C=C1)C(=O)O)[N+](=O)[O-]
• InChIKey: LMEMHNYHGJJMEK-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO4/c1-6(2)7-3-4-8(10(12)13)9(5-7)11(14)15/h3-6H,1-2H3,(H,12,13)
• Isomeric SMILES: CC(C)C1=CC(=C(C=C1)C(=O)O)[N+](=O)[O-]
• Molecular Weight: 209.20

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: Aromatic monoterpenoids Monocyclic monoterpenoids Benzoic acids Cumenes Phenylpropanes Nitrobenzenes Nitroaromatic compounds Benzoyl derivatives Carboxylic acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Hydrocarbon derivatives Organic salts Organonitrogen compounds Organooxygen compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - P-cymene - Aromatic monoterpenoid - Monoterpenoid - Monocyclic monoterpenoid - Benzoic acid - Nitrobenzene - Phenylpropane - Cumene - Nitroaromatic compound - Benzoyl - Organic nitro compound - C-nitro compound - Carboxylic acid - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 209.200 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 209.069 Da
• Monoisotopic Mass: 209.069 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 259.000
• 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