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3-Bromophthalide - ≥95%（GC）, high purity , CAS No.6940-49-4

COA

Grade & Purity:

≥95%(GC)

Cas Number: 6940-49-4
Molecular Weight: 213.03
Beilstein Registry Number: 17(3/4)4950
MDL number: MFCD00040520
PubChem CID: 96218
PubChem SID: 504756308

In stock

Item Number

B152853

Grouped product items
SKU	Size	Availability	Price
B152853-5g	5g	2	$44.90
B152853-25g	25g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$116.90
B152853-100g	100g	3	$420.90
B152853-500g	500g	2	$1,892.90

View related series

lactone (49) Non heterocyclic block (8163)

Basic Description

Synonyms	3-bromo-1-isobenzofuranone \| A19065 \| AC7915 \| EINECS 230-084-6 \| 1(3H)-Isobenzofuranone, bromo- \| FT-0615239 \| biphenyl-3-ylcarbamic acid cyclohexyl ester \| NSC 60137 \| 7-Hydroxy-2(1H)-quinolinone \| NSC60137 \| NSC-60137 \| W-104627 \| (+/-)-3-Bromophthalid
Specifications & Purity	≥95%(GC)
Storage Temp	Argon charged
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Benzofurans
    - Subclass Benzofuranones

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Benzofurans
Subclass	Benzofuranones
Intermediate Tree Nodes	Not available
Direct Parent	Benzofuranones
Alternative Parents	Phthalides Benzenoids Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Isobenzofuranone - Phthalide - Benzofuranone - Isocoumaran - Benzenoid - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.
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	504756308
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504756308
IUPAC Name	3-bromo-3H-2-benzofuran-1-one
INCHI	InChI=1S/C8H5BrO2/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,7H
InChIKey	CLMSHAWYULIVFQ-UHFFFAOYSA-N
Smiles	C1=CC=C2C(=C1)C(OC2=O)Br
Isomeric SMILES	C1=CC=C2C(=C1)C(OC2=O)Br
Molecular Weight	213.03
Beilstein	17(3/4)4950
Reaxy-Rn	132375
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=132375&ln=

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

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

Analytical Chart:

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4 results found

Lot Number	Certificate Type	Date	Item
A2309009	Certificate of Analysis	Aug 26, 2022	B152853
A2309010	Certificate of Analysis	Aug 26, 2022	B152853
A2309014	Certificate of Analysis	Aug 26, 2022	B152853
A2309008	Certificate of Analysis	Aug 26, 2022	B152853

Chemical and Physical Properties

Solubility	Soluble in Methanol
Sensitivity	Moisture & light sensitive
Boil Point(°C)	138°C/3mmHg(lit.)
Melt Point(°C)	80-87°C
Molecular Weight	213.030 g/mol
XLogP3	1.900
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	211.947 Da
Monoisotopic Mass	211.947 Da
Topological Polar Surface Area	26.300 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	181.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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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