Benzoxazole - ≥98%(GC) , CAS No.273-53-0

CAS: 273-53-0 Cat. No.: B152628 Molecular Weight: 119.12 Beilstein Registry Number: 27,42 EC Number: 205-988-9

GRADE & PURITY ≥98%(GC)

Synonyms

EN300-20396 | Q761111 | 1,3-Benzoxazole | CHEBI:38814 | InChI=1/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5 | 1,3-Benzoxazole # | SCHEMBL7903 | AI3-05743 | B0095 | A819031 | NSC3982 | NSC-3982 | 1-Oxa-3-aza-1H-indene | BENZOXAZOLE | H10149 | A3423 | NSC 3982 | FT-

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

EN300-20396 | Q761111 | 1, 3-Benzoxazole | CHEBI:38814 | InChI=1/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5 | 1, 3-Benzoxazole # | SCHEMBL7903 | AI3-05743 | B0095 | A819031 | NSC3982 | NSC-3982 | 1-Oxa-3-aza-1H-indene | BENZOXAZOLE | H10149 | A3423 | NSC 3982 | FT-

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504751803
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751803
• Canonical Smiles: C1=CC=C2C(=C1)N=CO2
• IUPAC Name: 1,3-benzoxazole
• InChIKey: BCMCBBGGLRIHSE-UHFFFAOYSA-N
• INCHI: 1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
• Isomeric SMILES: C1=CC=C2C(=C1)N=CO2
• WGK Germany: 3
• RTECS: DM4375000
• Molecular Weight: 119.12
• Beilstein: 27,42
• Reaxy-Rn: 109467
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=109467&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 Oxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazole - Benzenoid - Heteroaromatic compound - Oxazole - Azole - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen 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: 1,3-benzoxazoles - mancude organic heterobicyclic parent

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

Associated Targets(Human)

HCT-116 (91556 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Air Sensitive
• Flash Point(°F): 136.4 °F
• Flash Point(°C): 58 °C
• Boil Point(°C): 183 °C
• Melt Point(°C): 27 °C
• Molecular Weight: 119.120 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 119.037 Da
• Monoisotopic Mass: 119.037 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 105.000
• 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