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Methyl 4-hydroxy-2，2-dimethyl-2，3-dihydrobenzofuran-6-carboxylate - ≥95%, high purity , CAS No.955884-97-6

COA

Grade & Purity:

≥95%

Cas Number: 955884-97-6
Molecular Weight: 222.24
PubChem CID: 25067323

In stock

Item Number

M731472

Grouped product items
SKU	Size	Availability	Price	Qty
M731472-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,063.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Coumarans

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Coumarans
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Coumarans
Alternative Parents	Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Methyl esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Coumaran - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Benzenoid - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Ether - Oxacycle - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as coumarans. These are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring.
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	methyl 4-hydroxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylate
INCHI	InChI=1S/C12H14O4/c1-12(2)6-8-9(13)4-7(11(14)15-3)5-10(8)16-12/h4-5,13H,6H2,1-3H3
InChIKey	NEJMNNJFWLVHHF-UHFFFAOYSA-N
Smiles	CC1(CC2=C(C=C(C=C2O1)C(=O)OC)O)C
Isomeric SMILES	CC1(CC2=C(C=C(C=C2O1)C(=O)OC)O)C
PubChem CID	25067323
Molecular Weight	222.24

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	222.240 g/mol
XLogP3	2.000
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	222.089 Da
Monoisotopic Mass	222.089 Da
Topological Polar Surface Area	55.800 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	287.000
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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