3-Propylidenephthalide - ≥96%(GC), mixture of cis and trans isomers , CAS No.17369-59-4

CAS: 17369-59-4 Cat. No.: P160607 Fórmula: C₁₁H₁₀O₂ Peso molecular: 174.2 Beilstein Registry Number: 17(2)368 Número EC: 241-402-8 PubChem CID: 5373603

GRADE & PURITY ≥96%(GC), mixture of cis and trans isomers

Synonyms

Propylidenephthalide | NCGC00091892-02 | Q27283180 | 1(3H)-Isobenzofuranone, 3-propylidene- | CHEBI:197073 | (3Z)-3-propylidene-2-benzofuran-1-one | EINECS 241-402-8 | BBL034681 | 3-Propylidene phthalide | FEMA No. 2952 | NGSZDVVHIGAMOJ-YHYXMXQVSA-N | MFC

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Propylidenephthalide | NCGC00091892-02 | Q27283180 | 1(3H)-Isobenzofuranone, 3-propylidene- | CHEBI:197073 | (3Z)-3-propylidene-2-benzofuran-1-one | EINECS 241-402-8 | BBL034681 | 3-Propylidene phthalide | FEMA No. 2952 | NGSZDVVHIGAMOJ-YHYXMXQVSA-N | MFC

Especificaciones y pureza

≥96%(GC), mixture of cis and trans isomers

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥96%(GC)

Nombres e identificadores

Pubchem Sid

488195500

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488195500

Sonrisas canónicas

CCC=C1C2=CC=CC=C2C(=O)O1

IUPAC Name

(3Z)-3-propylidene-2-benzofuran-1-one

InChIKey

NGSZDVVHIGAMOJ-YHYXMXQVSA-N

INCHI

1S/C11H10O2/c1-2-5-10-8-6-3-4-7-9(8)11(12)13-10/h3-7H,2H2,1H3/b10-5-

Isómeros SMILES

CC/C=C\1/C2=CC=CC=C2C(=O)O1

RTECS

NP7235000

PubChem CID

5373603

Peso molecular

174.2

Beilstein

17(2)368

Reaxy-Rn

4486

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Isocoumarans
      • Subclass Isobenzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Isocoumarans
• Subclass: Isobenzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Isobenzofuranones
• Alternative Parents: Benzenoids Enol esters Lactones Oxacyclic compounds Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isobenzofuranone - Benzenoid - Enol ester - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as isobenzofuranones. These are compounds containing a 2-benzofuran moiety that carries an oxo group at the 1 position.
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de inflamación (°F): 144°C(lit.)
• Punto de inflamación (°C): 144°C
• Punto de ebullición (°C): 170°C/12mmHg(lit.)
• Punto de fusión (°C): 5°C(lit.)
• Peso molecular: 174.200 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 174.068 Da
• Monoisotopic Mass: 174.068 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 242.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1