α-Cyano-3-hydroxycinnamic Acid - ≥98% , CAS No.54673-07-3

CAS: 54673-07-3 Cat. No.: A151282 Fórmula: C₁₀H₇NO₃ Peso molecular: 189.17 Número CE: 259-289-9

GRADE & PURITY ≥98%

Synonyms

2-Cyano-3-(3-hydroxyphenyl)acrylic Acid | 2-cyano-3-(3-hydroxyphenyl)-2-propenoic acid | 2-cyano-3-(3-hydroxyphenyl)prop-2-enoic acid | SPBio_001421 | Q27187518 | DivK1c_000765 | KBio2_001977 | Spectrum3_001505 | KBioGR_000705 | FT-0622131 | KBio3_002649

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

2-Cyano-3-(3-hydroxyphenyl)acrylic Acid | 2-cyano-3-(3-hydroxyphenyl)-2-propenoic acid | 2-cyano-3-(3-hydroxyphenyl)prop-2-enoic acid | SPBio_001421 | Q27187518 | DivK1c_000765 | KBio2_001977 | Spectrum3_001505 | KBioGR_000705 | FT-0622131 | KBio3_002649

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

• Pubchem Sid: 488179661
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488179661
• Sorrisos canónicos: C1=CC(=CC(=C1)O)C=C(C#N)C(=O)O
• IUPAC Name: 2-cyano-3-(3-hydroxyphenyl)prop-2-enoic acid
• InChIKey: HPLNTJVXWMJLNJ-UHFFFAOYSA-N
• INCHI: 1S/C10H7NO3/c11-6-8(10(13)14)4-7-2-1-3-9(12)5-7/h1-5,12H,(H,13,14)
• SMILES isoméricas: C1=CC(=CC(=C1)O)C=C(C#N)C(=O)O
• Peso molecular: 189.17
• Reaxy-Rn: 2723937
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2723937&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Cinnamic acids and derivatives
      • Subclass Hydroxycinnamic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Cinnamic acids and derivatives
• Subclass: Hydroxycinnamic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxycinnamic acids
• Alternative Parents: Coumaric acids Cinnamic acids 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Nitriles Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid - Coumaric acid - Coumaric acid or derivatives - Hydroxycinnamic acid - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as hydroxycinnamic acids. These are compounds containing an cinnamic acid where the benzene ring is hydroxylated.
• 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

Propriedades químicas e físicas

• Ponto de fusão (°C): 222 °C
• Peso molecular: 189.170 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 189.043 Da
• Monoisotopic Mass: 189.043 Da
• Topological Polar Surface Area: 81.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 300.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 1
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥98% 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 54673-07-3, the molecular formula is C10H7NO3, and the molecular weight is 189.17 g/mol. InChIKey HPLNTJVXWMJLNJ-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.