3-Hydroxy-5-phenylisoxazole - ≥98% , CAS No.939-05-9

CAS: 939-05-9 Cat. No.: P694334 Summenformel: C₉H₇NO₂ Molekulargewicht: 161.16 EG-Nummer: 834-095-2 PubChem CID: 70318

QUALITÄT & REINHEIT ≥98%

Synonyms

5-Phenylisoxazol-3-ol | 5-phenylisoxazol-3(2H)-one | 5-phenyl-1,2-oxazol-3-ol

Storage

Store at 2-8°C

Shipped In

Wet ice

Spezifikationen

Synonyme

5-Phenylisoxazol-3-ol | 5-phenylisoxazol-3(2H)-one | 5-phenyl-1,2-oxazol-3-ol

Spezifikationen & Reinheit

≥98%

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Produkteigenschaften

ALogP

1.4

Namen und Kennungen

Pubchem Sid

528759202

Kanonisches Lächeln

C1=CC=C(C=C1)C2=CC(=O)NO2

IUPAC Name

5-phenyl-1,2-oxazol-3-one

InChIKey

AFVFIJAYAFTQRB-UHFFFAOYSA-N

INCHI

1S/C9H7NO2/c11-9-6-8(12-10-9)7-4-2-1-3-5-7/h1-6H,(H,10,11)

Isomere SMILES

C1=CC=C(C=C1)C2=CC(=O)NO2

PubChem CID

70318

Molekulargewicht

161.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Isoxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Heteroaromatic compound - Isoxazole - Azole - Oxacycle - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• External Descriptors: heteroaryl hydroxy compound - isoxazoles

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 161.160 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 161.048 Da
• Monoisotopic Mass: 161.048 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 217.000
• 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