1,3-Propanediol, 2-nitro- , CAS No.1794-90-7

CAS: 1794-90-7 Cat. No.: P1067623 Fórmula: C₃H₇NO₄ Peso molecular: 121.09 Número CE: 831-778-7 PubChem CID: 120574

Storage

Room temperature

Specifications

Condições de armazenamento de armazenamento

Room temperature

Nomes e identificadores

Sorrisos canónicos

C(C(CO)[N+](=O)[O-])O

IUPAC Name

2-nitropropane-1,3-diol

InChIKey

YTIXGBHAPNMOKU-UHFFFAOYSA-N

INCHI

1S/C3H7NO4/c5-1-3(2-6)4(7)8/h3,5-6H,1-2H2

SMILES isoméricas

C(C(CO)[N+](=O)[O-])O

PubChem CID

120574

Peso molecular

121.09

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Classe Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• Classe: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: C-nitro compounds
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as c-nitro compounds. These are compounds having the nitro group, -NO2 (free valence on nitrogen), which is attached to carbon.
• 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

Propriedades químicas e físicas

• Peso molecular: 121.090 g/mol
• XLogP3: -1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 121.038 Da
• Monoisotopic Mass: 121.038 Da
• Topological Polar Surface Area: 86.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 73.800
• 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

Perguntas frequentes

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1794-90-7, the molecular formula is C3H7NO4, and the molecular weight is 121.09 g/mol. InChIKey YTIXGBHAPNMOKU-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.