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PHTHALIDENEACETIC ACID , CAS No.4743-57-1

COA

Cas Number: 4743-57-1
Molecular Weight: 190.157
PubChem CID: 736767

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Item Number

P170503

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SKU	Size	Availability	Price	Qty
P170503-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$410.90

Basic Description

Synonyms	4743-57-1 \| (2Z)-(3-oxo-2-benzofuran-1(3H)-ylidene)acetic acid \| 125213-45-8 \| 2-(3-oxo-1,3-dihydroisobenzofuran-1-yliden)acetic acid \| Acetic acid, (3-oxo-1(3H)-isobenzofuranylidene)- \| (Z)-2-(3-Oxoisobenzofuran-1(3H)-ylidene)acetic acid \| 2-(3-Oxoisobenzofuran-1(3H
Storage Temp	Room temperature
Shipped In	Normal

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	Isobenzofuranones
Alternative Parents	Dicarboxylic acids and derivatives Benzenoids Enol esters Lactones Oxacyclic compounds Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Isobenzofuranone - Benzenoid - Dicarboxylic acid or derivatives - Enol ester - Lactone - Carboxylic acid ester - Oxacycle - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - 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
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

IUPAC Name	(2Z)-2-(3-oxo-2-benzofuran-1-ylidene)acetic acid
INCHI	InChI=1S/C10H6O4/c11-9(12)5-8-6-3-1-2-4-7(6)10(13)14-8/h1-5H,(H,11,12)/b8-5-
InChIKey	XKMGDVJBAWUUDZ-YVMONPNESA-N
Smiles	C1=CC=C2C(=C1)C(=CC(=O)O)OC2=O
Isomeric SMILES	C1=CC=C2C(=C1)/C(=C/C(=O)O)/OC2=O
PubChem CID	736767
Molecular Weight	190.157

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	190.150 g/mol
XLogP3	1.200
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	190.027 Da
Monoisotopic Mass	190.027 Da
Topological Polar Surface Area	63.600 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	305.000
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

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