O-(6-Chlorobenzotriazol-1-yl)-N,N,N′,N′-tetramethyluronium hexafluorophosphate - ≥98% , CAS No.330645-87-9

CAS: 330645-87-9 Cat. No.: C106175 Molecular Weight: 413.69 EC Number: 608-825-3 PubChem CID: 42624899

GRADE & PURITY ≥98%

Synonyms

DTXCID4031192 | 1-(Bis-dimethylamino-methylene)-5-chloro-3-oxy-1H-benzotriazol-1-ium hexafluorophosphate | N,N,N?,N?-Tetramethyl-O-(6-chloro-1H-benzotriazol-1-yl)uronium hexafluorophosphate | AKOS015965073 | FT-0654777 | BP-13373 | J-018999 | E?-benzotria

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

DTXCID4031192 | 1-(Bis-dimethylamino-methylene)-5-chloro-3-oxy-1H-benzotriazol-1-ium hexafluorophosphate | N, N, N?, N?-Tetramethyl-O-(6-chloro-1H-benzotriazol-1-yl)uronium hexafluorophosphate | AKOS015965073 | FT-0654777 | BP-13373 | J-018999 | E?-benzotria

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488200908
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200908
• Canonical Smiles: CN(C)C(=[N+](C)C)ON1C2=C(C=CC(=C2)Cl)N=N1.F[P-](F)(F)(F)(F)F
• IUPAC Name: [(6-chlorobenzotriazol-1-yl)oxy-(dimethylamino)methylidene]-dimethylazanium;hexafluorophosphate
• InChIKey: ZHHGTMQHUWDEJF-UHFFFAOYSA-N
• INCHI: 1S/C11H15ClN5O.F6P/c1-15(2)11(16(3)4)18-17-10-7-8(12)5-6-9(10)13-14-17;1-7(2,3,4,5)6/h5-7H,1-4H3;/q+1;-1
• Isomeric SMILES: CN(C)C(=[N+](C)C)ON1C2=C(C=CC(=C2)Cl)N=N1.F[P-](F)(F)(F)(F)F
• WGK Germany: 3
• PubChem CID: 42624899
• Molecular Weight: 413.69
• Reaxy-Rn: 14518747

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzotriazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzotriazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzotriazoles
• Alternative Parents: Benzenoids Aryl chlorides Triazoles Heteroaromatic compounds Tertiary amines Propargyl-type 1,3-dipolar organic compounds Carboximidic acids and derivatives Carboximidamides Azacyclic compounds Organooxygen compounds Organochlorides Organic salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzotriazole - Aryl chloride - Aryl halide - Benzenoid - Azole - Heteroaromatic compound - Triazole - 1,2,3-triazole - Tertiary amine - Azacycle - Carboximidic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Organic salt - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzotriazoles. These are organic compounds containing a benzene fused to a triazole ring (a five-membered ring with two carbon atoms and three nitrogen 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

• Solubility: Soluble in Dimethylformamide
• Sensitivity: Light & Heat & sensitive
• Melt Point(°C): 185-190°C
• Molecular Weight: 413.690 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 3
• Exact Mass: 413.061 Da
• Monoisotopic Mass: 413.061 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 381.000
• 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: 2

XLogP3

References

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4. Qiang Hu, Kesi Wang, Liyan Qiu.  (2020)  6-Aminocaproic acid as a linker to improve near-infrared fluorescence imaging and photothermal cancer therapy of PEGylated indocyanine green.  COLLOIDS AND SURFACES B-BIOINTERFACES,      [PMID:33017715] [10.1016/j.colsurfb.2020.111372]

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