Trolnitrate , CAS No.7077-34-1

CAS: 7077-34-1 Cat. No.: T1058037 Molecular Weight: 284.180 EC Number: EINECS230-376-3

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C(CO[N+](=O)[O-])N(CCO[N+](=O)[O-])CCO[N+](=O)[O-]
• IUPAC Name: 2-[bis(2-nitrooxyethyl)amino]ethyl nitrate
• InChIKey: HWKQNAWCHQMZHK-UHFFFAOYSA-N
• INCHI: 1S/C6H12N4O9/c11-8(12)17-4-1-7(2-5-18-9(13)14)3-6-19-10(15)16/h1-6H2
• Molecular Weight: 284.180

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organic oxoanionic compounds
      • Subclass Organic nitrates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organic oxoanionic compounds
• Subclass: Organic nitrates
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkyl nitrates
• Alternative Parents: Trialkylamines Organic nitro compounds Organic nitric acids and derivatives Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alkyl nitrate - Organic nitro compound - Tertiary aliphatic amine - Tertiary amine - Organic nitric acid or derivatives - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl nitrates. These are organic compounds containing a nitrate that is O-linked to an alkyl 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: 284.180 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 9
• Exact Mass: 284.06 Da
• Monoisotopic Mass: 284.06 Da
• Topological Polar Surface Area: 168.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 247.000
• 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