2-Chloro-3-ethylbenzoxazolium Tetrafluoroborate - ≥97% , CAS No.63212-53-3

CAS: 63212-53-3 Cat. No.: C153416 Molecular Weight: 269.43 EC Number: 263-998-9 PubChem CID: 2724240

GRADE & PURITY ≥97%

Synonyms

2-Chloro-3-ethylbenzoxazolium tetrafluoroborate | 2-chloro-3-ethylbenzoxazo-lium tetrafluoroborate | SCHEMBL1661757 | BS-44169 | FT-0611722 | 3-ethyl-2-chlorobenzoxazolium tetrafluoroborate | AKOS015832958 | D89324 | MFCD00011943 | MLQZANYFUYLJRK-UHFFFAOY

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

2-Chloro-3-ethylbenzoxazolium tetrafluoroborate | 2-chloro-3-ethylbenzoxazo-lium tetrafluoroborate | SCHEMBL1661757 | BS-44169 | FT-0611722 | 3-ethyl-2-chlorobenzoxazolium tetrafluoroborate | AKOS015832958 | D89324 | MFCD00011943 | MLQZANYFUYLJRK-UHFFFAOY

Specifications & Purity

≥97%

Storage

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

≥97%

Names and Identifiers

• Canonical Smiles: [B-](F)(F)(F)F.CC[N+]1=C(OC2=CC=CC=C21)Cl
• IUPAC Name: 2-chloro-3-ethyl-1,3-benzoxazol-3-ium;tetrafluoroborate
• InChIKey: MLQZANYFUYLJRK-UHFFFAOYSA-N
• INCHI: 1S/C9H9ClNO.BF4/c1-2-11-7-5-3-4-6-8(7)12-9(11)10;2-1(3,4)5/h3-6H,2H2,1H3;/q+1;-1
• Isomeric SMILES: [B-](F)(F)(F)F.CC[N+]1=C(OC2=CC=CC=C21)Cl
• PubChem CID: 2724240
• Molecular Weight: 269.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazoles
• Alternative Parents: Benzenoids Aryl chlorides Oxazoles Heteroaromatic compounds Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazole - Aryl chloride - Aryl halide - Benzenoid - Azole - Oxazole - Heteroaromatic compound - Organic metalloid salt - Azacycle - Oxacycle - Organic salt - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively.
• 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: Moisture Sensitive,Heat Sensitive
• Melt Point(°C): 131°C(lit.)
• Molecular Weight: 269.430 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 269.04 Da
• Monoisotopic Mass: 269.04 Da
• Topological Polar Surface Area: 17.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 184.000
• 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

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