5-(4-Chlorophenyl)isoxazole-3-propionic acid - ≥97% , CAS No.870704-00-0

CAS: 870704-00-0 Cat. No.: C469780 Summenformel: C₁₂H₁₀ClNO₃ Molekulargewicht: 251.67 EG-Nummer: 623-433-2

GRADE & PURITY ≥97%

Synonyms

5-(4-Chlorophenyl)isoxazole-3-propionic acid | 3-(5-(4-Chlorophenyl)isoxazol-3-yl)propanoic acid | 3-[5-(4-Chlorophenyl)-1,2-oxazol-3-yl]propanoic acid | MFCD08276789 | SCHEMBL20507192 | DTXSID60584694 | 5-(4-Chlorophenyl)isoxazole-3-propionic acid, 97% |

Storage

Room temperature

Specifications

Synonyme

5-(4-Chlorophenyl)isoxazole-3-propionic acid | 3-(5-(4-Chlorophenyl)isoxazol-3-yl)propanoic acid | 3-[5-(4-Chlorophenyl)-1,2-oxazol-3-yl]propanoic acid | MFCD08276789 | SCHEMBL20507192 | DTXSID60584694 | 5-(4-Chlorophenyl)isoxazole-3-propionic acid, 97% |

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Reinheit

≥97%

Namen und Kennungen

Kanonisches Lächeln

C1=CC(=CC=C1C2=CC(=NO2)CCC(=O)O)Cl

IUPAC Name

3-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]propanoic acid

InChIKey

RHKHSBMLUYKYIZ-UHFFFAOYSA-N

INCHI

1S/C12H10ClNO3/c13-9-3-1-8(2-4-9)11-7-10(14-17-11)5-6-12(15)16/h1-4,7H,5-6H2,(H,15,16)

Isomere SMILES

C1=CC(=CC=C1C2=CC(=NO2)CCC(=O)O)Cl

WGK Deutschland

3

Molekulargewicht

251.67

Reaxy-Rn

37938635

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=37938635&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Aryl chlorides Isoxazoles Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Chlorobenzene - Aryl chloride - Aryl halide - Azole - Isoxazole - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Azacycle - Oxacycle - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 251.660 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 251.035 Da
• Monoisotopic Mass: 251.035 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 266.000
• 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