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5-Cyanophthalide - 97%, high purity , CAS No.82104-74-3

COA

Grade & Purity:

≥97%

Cas Number: 82104-74-3
Molecular Weight: 159.14
EC Number: 279-900-2
MDL number: MFCD01072882
PubChem CID: 821218
PubChem SID: 488191568

In stock

Item Number

C108039

Grouped product items
SKU	Size	Availability	Price
C108039-5g	5g	6	$25.90
C108039-25g	25g	8	$99.90
C108039-100g	100g	4	$359.90
C108039-500g	500g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$1,615.90

View related series

Benzofurans (81) Halogen free heterocyclic block (1207)

Basic Description

Synonyms	1-oxo-3H-2-benzofuran-5-carbonitrile \| EINECS 279-900-2 \| 1-oxo-1,3-dihydro-2-benzofuran-5-carbonitrile \| 5-Cyanophthalide \| EN300-396646 \| AKOS015836116 \| 5-Isobenzofurancarbonitrile, 1,3-dihydro-1-oxo- \| 5-Cyanophthalide, 97% \| AC-5340 \| AR-011/40257489
Specifications & Purity	≥97%
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	Phthalides
Alternative Parents	Benzenoids Lactones Carboxylic acid esters Oxacyclic compounds Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Phthalide - Benzenoid - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonitrile - Oxacycle - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen 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

Pubchem Sid	488191568
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488191568
IUPAC Name	1-oxo-3H-2-benzofuran-5-carbonitrile
INCHI	InChI=1S/C9H5NO2/c10-4-6-1-2-8-7(3-6)5-12-9(8)11/h1-3H,5H2
InChIKey	XEEGWTLAFIZLSF-UHFFFAOYSA-N
Smiles	C1C2=C(C=CC(=C2)C#N)C(=O)O1
Isomeric SMILES	C1C2=C(C=CC(=C2)C#N)C(=O)O1
WGK Germany	3
UN Number	3439
Molecular Weight	159.14
Reaxy-Rn	124254
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=124254&ln=

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

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

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

7 results found

Lot Number	Certificate Type	Date	Item
A2416153	Certificate of Analysis	Nov 25, 2023	C108039
J1424032	Certificate of Analysis	Jul 20, 2022	C108039
F2305993	Certificate of Analysis	Jan 17, 2022	C108039
B2222112	Certificate of Analysis	Jan 17, 2022	C108039
B2222537	Certificate of Analysis	Jan 17, 2022	C108039
B2222543	Certificate of Analysis	Jan 17, 2022	C108039
B2222545	Certificate of Analysis	Jan 17, 2022	C108039

Chemical and Physical Properties

Solubility	Soluble in dimethylformamide
Melt Point(°C)	201-205°C
Molecular Weight	159.140 g/mol
XLogP3	0.500
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	159.032 Da
Monoisotopic Mass	159.032 Da
Topological Polar Surface Area	50.100 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	252.000
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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