2-Chlorobenzoxazole - ≥98%(GC) , CAS No.615-18-9

CAS: 615-18-9 Cat. No.: C153565 Molecular Weight: 153.57 Beilstein Registry Number: 115982 EC Number: 210-414-5

GRADE & PURITY ≥98%(GC)

Synonyms

2-Chloro-1,3-benzoxazole # | BRN 0115982 | 2-chloro benzoxazole | J-650293 | W-105144 | (z)-3-trimethylsiloxy-2-pentene | A15696 | STR05753 | Z235343929 | 2-chlorobenzoxazol | FS-3177 | BCP27388 | AKOS000117946 | 2-Chloro-1,3-benzoxazole | HY-W019606 | In

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

2-Chlorobenzoxazole was used in the synthesis of 2-(2-naphthylamino)benzoxazole via reaction with 2-amino-1-naphthalenesulfonic acid.

Specifications

Synonyms

2-Chloro-1, 3-benzoxazole # | BRN 0115982 | 2-chloro benzoxazole | J-650293 | W-105144 | (z)-3-trimethylsiloxy-2-pentene | A15696 | STR05753 | Z235343929 | 2-chlorobenzoxazol | FS-3177 | BCP27388 | AKOS000117946 | 2-Chloro-1, 3-benzoxazole | HY-W019606 | In

Specifications & Purity

≥98%(GC)

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488181501
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181501
• Canonical Smiles: C1=CC=C2C(=C1)N=C(O2)Cl
• IUPAC Name: 2-chloro-1,3-benzoxazole
• InChIKey: BBVQDWDBTWSGHQ-UHFFFAOYSA-N
• INCHI: 1S/C7H4ClNO/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H
• Isomeric SMILES: C1=CC=C2C(=C1)N=C(O2)Cl
• WGK Germany: 3
• RTECS: DM4680000
• Molecular Weight: 153.57
• Beilstein: 115982
• Reaxy-Rn: 115982
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=115982&ln=

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 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 - Azacycle - Oxacycle - 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Not miscible in water.
• Sensitivity: air sensitive
• Refractive Index: 1.57
• Flash Point(°F): 185 °F
• Flash Point(°C): 85 °C
• Boil Point(°C): 202 °C
• Melt Point(°C): 7°C(lit.)
• Molecular Weight: 153.560 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 152.998 Da
• Monoisotopic Mass: 152.998 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 131.000
• 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

References

1. Wenhui Wang, Kaijin Chen, Huiyan Wu, Yubo Long, Juan Zhao, Long Jiang, Siwei Liu, Zhenguo Chi, Jiarui Xu, Yi Zhang.  (2023)  Benzoxazole-Based Hybridized Local and Charge-Transfer Deep-Blue Emitters for Solution-Processable Organic Light-Emitting Diodes and the In fluences of Hexahydrophthalimido.  ACS Applied Materials & Interfaces,      [PMID:36867671] [10.1021/acsami.2c23254]