3-(3,4-Dichlorophenyl)propionic acid - ≥98% , CAS No.25173-68-6

CAS: 25173-68-6 Cat. No.: D299490 Formule: C₉H₈Cl₂O₂ Poids moléculaire: 219.06 Numéro CE: 674-280-3

GRADE & PURITY ≥98%

Synonyms

F3099-6485 | SY062468 | J-510566 | FT-0656952 | 3-(3,4-Dichlorophenyl)propanoicacid | AS-871/43475589 | Y10268 | Benzenepropanoic acid,3,4-dichloro- | DTXSID00179841 | EN300-27152 | AB01193 | Z237515176 | DS-12467 | MFCD00016551 | 3-(3',4'-dichlorophenyl)

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

F3099-6485 | SY062468 | J-510566 | FT-0656952 | 3-(3,4-Dichlorophenyl)propanoicacid | AS-871/43475589 | Y10268 | Benzenepropanoic acid,3,4-dichloro- | DTXSID00179841 | EN300-27152 | AB01193 | Z237515176 | DS-12467 | MFCD00016551 | 3-(3',4'-dichlorophenyl)

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: C1=CC(=C(C=C1CCC(=O)O)Cl)Cl
• IUPAC Name: 3-(3,4-dichlorophenyl)propanoic acid
• InChIKey: NHYJRLYFKZYPMO-UHFFFAOYSA-N
• INCHI: 1S/C9H8Cl2O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5H,2,4H2,(H,12,13)
• Isomères SMILES: C1=CC(=C(C=C1CCC(=O)O)Cl)Cl
• Poids moléculaire: 219.06
• Reaxy-Rn: 2107507
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2107507&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Dichlorobenzenes Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - 1,2-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organohalogen compound - Organochloride - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 219.060 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 217.99 Da
• Monoisotopic Mass: 217.99 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 184.000
• 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