3-Cyanophenylacetic acid - ≥95% , CAS No.1878-71-3

CAS: 1878-71-3 Cat. No.: C168159 Formula: C₉H₇NO₂ Peso molecolare: 161.16 Numero EC: 628-562-8

GRADE & PURITY ≥95%

Synonyms

m-Cyanophenylacetic acid | 2-(3-cyanophenyl)acetic Acid | 3-cyano phenyl acetic acid | Z982130150 | 3-Cyanophenylacetic acid | 2-(3-cyanophenyl)aceticAcid | AKOS010056415 | ZNXMNKGBHYVNNE-UHFFFAOYSA-N | 2-(3-cyanophenyl) acetic acid | SCHEMBL335418 | A856

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

m-Cyanophenylacetic acid | 2-(3-cyanophenyl)acetic Acid | 3-cyano phenyl acetic acid | Z982130150 | 3-Cyanophenylacetic acid | 2-(3-cyanophenyl)aceticAcid | AKOS010056415 | ZNXMNKGBHYVNNE-UHFFFAOYSA-N | 2-(3-cyanophenyl) acetic acid | SCHEMBL335418 | A856

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

Pubchem Sid

488191930

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488191930

Sorrisi canonici

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

IUPAC Name

2-(3-cyanophenyl)acetic acid

InChIKey

ZNXMNKGBHYVNNE-UHFFFAOYSA-N

INCHI

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

Isomeri SMILES

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

WGK Germania

3

Peso molecolare

161.16

Reaxy-Rn

1909961

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1909961&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 161.160 g/mol
• XLogP3: 1.200
• 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: 216.000
• 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

Domande frequenti

How should this product be stored?

Store at room temperature.

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

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

The CAS Number is 1878-71-3, the molecular formula is C9H7NO2, and the molecular weight is 161.16 g/mol. InChIKey ZNXMNKGBHYVNNE-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.

How is this product shipped?

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