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4-Aminophthalide - 98%, high purity , CAS No.59434-19-4
Basic Description
Synonyms
4-Aminophthalide | 59434-19-4 | 4-aminoisobenzofuran-1(3H)-one | 4-AMINO-3H-2-BENZOFURAN-1-ONE | 4-amino-1,3-dihydro-2-benzofuran-1-one | MFCD04117950 | 4-amino-3H-isobenzofuran-1-one | 4-amino-phthalide | SCHEMBL2045834 | DTXSID30484374 | KOIAVJZQMYBLJJ-UHFFFAOYSA-N | 4-amino
Specifications & Purity
≥98%
Storage Temp
Store at 2-8°C,Protected from light,Desiccated
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Isocoumarans
Subclass
Isobenzofuranones
Intermediate Tree Nodes
Not available
Direct Parent
Phthalides
Alternative Parents
Primary aromatic amines Benzenoids Lactones Carboxylic acid esters Amino acids and derivatives Oxacyclic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Phthalide - Primary aromatic amine - Benzenoid - Amino acid or derivatives - Carboxylic acid ester - Lactone - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Oxacycle - Organopnictogen compound - Organic oxygen compound - Primary amine - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - 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
Data sources
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.
Names and Identifiers
Pubchem Sid
504767035
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504767035
IUPAC Name
4-amino-3H-2-benzofuran-1-one
INCHI
InChI=1S/C8H7NO2/c9-7-3-1-2-5-6(7)4-11-8(5)10/h1-3H,4,9H2
InChIKey
KOIAVJZQMYBLJJ-UHFFFAOYSA-N
Smiles
C1C2=C(C=CC=C2N)C(=O)O1
Isomeric SMILES
C1C2=C(C=CC=C2N)C(=O)O1
Molecular Weight
149.14
Reaxy-Rn
123889
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=123889&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Flash Point(°C)
241.528°C
Boil Point(°C)
411°C at 760 mmHg
Melt Point(°C)
154-155°C
Molecular Weight
149.150 g/mol
XLogP3
0.700
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
0
Exact Mass
149.048 Da
Monoisotopic Mass
149.048 Da
Topological Polar Surface Area
52.300 Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
181.000
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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I2101119