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[1，3]dioxolo[4，5-f]isobenzofuran-5(7H)-one - ≥95%, high purity , CAS No.4792-36-3

COA

Grade & Purity:

≥95%

Cas Number: 4792-36-3
Molecular Weight: 178.1415
MDL number: MFCD00230425
PubChem CID: 820523

In stock

Item Number

D769647

Grouped product items
SKU	Size	Availability	Price
D769647-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$235.90
D769647-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$471.90
D769647-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,372.90

Basic Description

Specifications & Purity	≥95%
Storage Temp	Store at 2-8°C
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Isocoumarans
    - Subclass Isobenzofuranones

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Isocoumarans
Subclass	Isobenzofuranones
Intermediate Tree Nodes	Not available
Direct Parent	Phthalides
Alternative Parents	Benzodioxoles Benzenoids Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Acetals Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Phthalide - Benzodioxole - Benzenoid - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as phthalides. These are compounds containing a 3-hydrocarbylidene-2-benzofuran-1(3H)-one moiety,.
External Descriptors	Not available
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

Names and Identifiers

INCHI	InChI=1S/C9H6O4/c10-9-6-2-8-7(12-4-13-8)1-5(6)3-11-9/h1-2H,3-4H2
InChIKey	QIYDTIMMZOUCGL-UHFFFAOYSA-N
Smiles	C1C2=CC3=C(C=C2C(=O)O1)OCO3
Isomeric SMILES	C1C2=CC3=C(C=C2C(=O)O1)OCO3
Molecular Weight	178.1415

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Boil Point(°C)	432.4±45.0°C(Predicted)
Melt Point(°C)	187-188 °C
Molecular Weight	178.140 g/mol
XLogP3	1.200
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	178.027 Da
Monoisotopic Mass	178.027 Da
Topological Polar Surface Area	44.800 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	240.000
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

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