4-Cyanophenylacetic acid - ≥97% , CAS No.5462-71-5

CAS: 5462-71-5 Cat. No.: C170916 Summenformel: C₉H₇NO₂ Molekulargewicht: 161.16 EG-Nummer: 226-753-7

GRADE & PURITY ≥97%

Synonyms

DTXSID00203054 | NSC 14104 | FS-3473 | 4-Cyanophenylacetic acid | 4-cyano-phenylacetic acid | D72888 | MON 12000 | SCHEMBL335492 | YJK6AE7K3P | AC-22906 | BB 0305894 | p-cyanophenylacetic acid | 4-Cyanophenyl acetic acid | BCP15472 | MFCD06798066 | SY0071

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

DTXSID00203054 | NSC 14104 | FS-3473 | 4-Cyanophenylacetic acid | 4-cyano-phenylacetic acid | D72888 | MON 12000 | SCHEMBL335492 | YJK6AE7K3P | AC-22906 | BB 0305894 | p-cyanophenylacetic acid | 4-Cyanophenyl acetic acid | BCP15472 | MFCD06798066 | SY0071

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

488185750

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488185750

Kanonisches Lächeln

C1=CC(=CC=C1CC(=O)O)C#N

IUPAC Name

2-(4-cyanophenyl)acetic acid

InChIKey

WEBXRQONNWEETE-UHFFFAOYSA-N

INCHI

1S/C9H7NO2/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4H,5H2,(H,11,12)

Isomere SMILES

C1=CC(=CC=C1CC(=O)O)C#N

WGK Deutschland

3

Molekulargewicht

161.16

Reaxy-Rn

1909454

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1909454&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Nitriles Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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

• Schmelzpunkt (°C): 150-154°C
• Molekulargewicht: 161.160 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 161.048 Da
• Monoisotopic Mass: 161.048 Da
• Topological Polar Surface Area: 61.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 208.000
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 5462-71-5, the molecular formula is C9H7NO2, and the molecular weight is 161.16 g/mol. InChIKey WEBXRQONNWEETE-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.