1-(Benzo[d]oxazol-2-yl)ethanone - ≥97% , CAS No.122433-29-8

CAS: 122433-29-8 Cat. No.: B180426 Molecular Weight: 161.16

GRADE & PURITY ≥97%

Synonyms

J-503494 | 1-(1,3-benzoxazol-2-yl)ethanone | FS-3010 | AM20020311 | DTXSID70561855 | 1-(1,3-benzoxazol-2-yl)ethan-1-one | Ethanone, 1-(2-benzoxazolyl)- | SCHEMBL5175392 | Ethanone, 1-(2-benzoxazolyl)- (9CI) | 1-(benzo[d]oxazol-2-yl)ethanone | MFCD00223823

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

J-503494 | 1-(1, 3-benzoxazol-2-yl)ethanone | FS-3010 | AM20020311 | DTXSID70561855 | 1-(1, 3-benzoxazol-2-yl)ethan-1-one | Ethanone, 1-(2-benzoxazolyl)- | SCHEMBL5175392 | Ethanone, 1-(2-benzoxazolyl)- (9CI) | 1-(benzo[d]oxazol-2-yl)ethanone | MFCD00223823

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(=O)C1=NC2=CC=CC=C2O1
• IUPAC Name: 1-(1,3-benzoxazol-2-yl)ethanone
• InChIKey: ZCNHSDWCQINSDF-UHFFFAOYSA-N
• INCHI: 1S/C9H7NO2/c1-6(11)9-10-7-4-2-3-5-8(7)12-9/h2-5H,1H3
• Isomeric SMILES: CC(=O)C1=NC2=CC=CC=C2O1
• Molecular Weight: 161.16
• Reaxy-Rn: 3604193
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3604193&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: Aryl alkyl ketones Benzenoids Oxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazole - Aryl ketone - Aryl alkyl ketone - Benzenoid - Azole - Oxazole - Heteroaromatic compound - Ketone - Azacycle - Oxacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen 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

• Molecular Weight: 161.160 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 161.048 Da
• Monoisotopic Mass: 161.048 Da
• Topological Polar Surface Area: 43.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 193.000
• 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