3-(4-Cyanophenyl)propionic acid - ≥97% , CAS No.42287-94-5

CAS: 42287-94-5 Cat. No.: C138827 Formule: C₁₀H₉NO₂ Poids moléculaire: 175.18 Numéro CE: 688-039-5

GRADE & PURITY ≥97%

Synonyms

F9995-1104 | A825838 | DS-13665 | 3-(4-cyanophenyl)propionic acid | 3-(4-cyano-phenyl)propionic Acid | 3-(4-Cyano-phenyl)-propionic acid | 3-(4-cyanophenyl)-propionic acid | AB01329844-02 | STL302069 | EN300-24305 | Benzenethiol, 2-amino-4-(trifluoromethy

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonymes

F9995-1104 | A825838 | DS-13665 | 3-(4-cyanophenyl)propionic acid | 3-(4-cyano-phenyl)propionic Acid | 3-(4-Cyano-phenyl)-propionic acid | 3-(4-cyanophenyl)-propionic acid | AB01329844-02 | STL302069 | EN300-24305 | Benzenethiol, 2-amino-4-(trifluoromethy

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature,Argon charged

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

• Pubchem Sid: 528758162
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/528758162
• Sourires canoniques: C1=CC(=CC=C1CCC(=O)O)C#N
• IUPAC Name: 3-(4-cyanophenyl)propanoic acid
• InChIKey: RHIGOXBTMPLABF-UHFFFAOYSA-N
• INCHI: 1S/C10H9NO2/c11-7-9-3-1-8(2-4-9)5-6-10(12)13/h1-4H,5-6H2,(H,12,13)
• Isomères SMILES: C1=CC(=CC=C1CCC(=O)O)C#N
• Poids moléculaire: 175.18
• Reaxy-Rn: 2366880
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2366880&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: Benzonitriles Nitriles Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Benzonitrile - Monocyclic benzene moiety - Benzenoid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Carbonyl group - Organic oxygen compound - 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

• Sensibilité: Air & Heat & Moisture sensitive
• Point de fusion (°C): 138-143 °C
• Poids moléculaire: 175.180 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 175.063 Da
• Monoisotopic Mass: 175.063 Da
• Topological Polar Surface Area: 61.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 220.000
• 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