TOTU - ≥98% , CAS No.136849-72-4

CAS: 136849-72-4 Cat. No.: E102847 Formula: C₁₀H₁₇BF₄N₄O₃ Molecular Weight: 328.07 EC Number: 629-020-3 PubChem CID: 2733286

GRADE & PURITY ≥98%

Synonyms

TOTU | (Z)-N-(6-cyano-2-methyl-7-oxo-4,8-dioxa-2,5-diazadec-5-en-3-ylidene)-N-methylmethanaminium tetrafluoroborate | O-((cyano-(ethoxycarbonyl)-methylidene)amino)-1,1,3,3-tetramethyluronium tetrafluoroborate | N-[[[(1-Cyano-2-ethoxy-2-oxoethylidene)amino

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

TOTU | (Z)-N-(6-cyano-2-methyl-7-oxo-4,8-dioxa-2,5-diazadec-5-en-3-ylidene)-N-methylmethanaminium tetrafluoroborate | O-((cyano-(ethoxycarbonyl)-methylidene)amino)-1,1,3,3-tetramethyluronium tetrafluoroborate | N-[[[(1-Cyano-2-ethoxy-2-oxoethylidene)amino

Specifications & Purity

≥98%

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504760987
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760987
• Canonical Smiles: [B-](F)(F)(F)F.CCOC(=O)C(=NOC(=[N+](C)C)N(C)C)C#N
• IUPAC Name: [[(1-cyano-2-ethoxy-2-oxoethylidene)amino]oxy-(dimethylamino)methylidene]-dimethylazanium;tetrafluoroborate
• InChIKey: FPQVGDGSRVMNMR-UHFFFAOYSA-N
• INCHI: 1S/C10H17N4O3.BF4/c1-6-16-9(15)8(7-11)12-17-10(13(2)3)14(4)5;2-1(3,4)5/h6H2,1-5H3;/q+1;-1
• Isomeric SMILES: [B-](F)(F)(F)F.CCOC(=O)C(=NOC(=[N+](C)C)N(C)C)C#N
• WGK Germany: 3
• PubChem CID: 2733286
• Molecular Weight: 328.07
• Reaxy-Rn: 13171579

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid esters
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Organic metalloid salts Nitriles Monocarboxylic acids and derivatives Carboximidic acids and derivatives Carboximidamides Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carboxylic acid ester - Carboximidic acid derivative - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Carboximidamide - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic metalloid salt - Carbonyl group - Organooxygen compound - Organic nitrogen compound - Organic salt - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester 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

• Sensitivity: Light sensitive;Heat sensitive;Moisture sensitive
• Melt Point(°C): 142-148°C
• Molecular Weight: 328.070 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 6
• Exact Mass: 328.133 Da
• Monoisotopic Mass: 328.133 Da
• Topological Polar Surface Area: 77.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 392.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 1
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

XLogP3

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C, protected from light, under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 136849-72-4, the molecular formula is C10H17BF4N4O3, and the molecular weight is 328.07 g/mol. InChIKey FPQVGDGSRVMNMR-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.