(+)-4'-Nitrotartranilic acid - ≥95% , CAS No.60908-35-2

CAS: 60908-35-2 Cat. No.: N1311706 Molecular Weight: 270.2 EC Number: 673-709-1 PubChem CID: 2760240

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1NC(=O)C(C(C(=O)O)O)O)[N+](=O)[O-]
• IUPAC Name: (2R,3R)-2,3-dihydroxy-4-(4-nitroanilino)-4-oxobutanoic acid
• InChIKey: UEJFXRDWAWAUFQ-HTQZYQBOSA-N
• INCHI: 1S/C10H10N2O7/c13-7(8(14)10(16)17)9(15)11-5-1-3-6(4-2-5)12(18)19/h1-4,7-8,13-14H,(H,11,15)(H,16,17)/t7-,8-/m1/s1
• Isomeric SMILES: C1=CC(=CC=C1NC(=O)[C@@H]([C@H](C(=O)O)O)O)[N+](=O)[O-]
• PubChem CID: 2760240
• Molecular Weight: 270.2

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: Anilides Nitroaromatic compounds N-arylamides Beta hydroxy acids and derivatives Alpha hydroxy acids and derivatives Monosaccharides Fatty amides Secondary carboxylic acid amides Secondary alcohols 1,2-diols Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Monocarboxylic acids and derivatives Carbonyl compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anilide - Nitrobenzene - Nitroaromatic compound - N-arylamide - Beta-hydroxy acid - Alpha-hydroxy acid - Fatty amide - Fatty acyl - Hydroxy acid - Monosaccharide - 1,2-diol - Carboxamide group - Organic nitro compound - C-nitro compound - Secondary carboxylic acid amide - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Organic 1,3-dipolar compound - Monocarboxylic acid or derivatives - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Hydrocarbon derivative - Alcohol - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Carbonyl group - Organooxygen compound - Organic oxide - Organonitrogen 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

• Melt Point(°C): 222-224(dec)
• Molecular Weight: 270.200 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 270.049 Da
• Monoisotopic Mass: 270.049 Da
• Topological Polar Surface Area: 153.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 359.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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