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

CAS: 17369-59-4 Cat. No.: P160607 Formule: C₁₁H₁₀O₂ Poids moléculaire: 174.2 Beilstein Registry Number: 17(2)368 Numéro CE: 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

Synonymes

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

Spécifications et pureté

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

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥96%(GC)

Noms et identifiants

Pubchem Sid

488195500

Pubchem Sid Url

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

Sourires canoniques

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-

Isomères SMILES

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

RTECS

NP7235000

PubChem CID

5373603

Poids moléculaire

174.2

Beilstein

17(2)368

Reaxy-Rn

4486

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Description: 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

Mécanismes d'action

Propriétés chimiques et physiques

• Point d'éclair (°F): 144°C(lit.)
• Point d'éclair (°C): 144°C
• Point d'ébullition (°C): 170°C/12mmHg(lit.)
• Point de fusion (°C): 5°C(lit.)
• Poids moléculaire: 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