4-Aminophthalide - ≥98% , CAS No.59434-19-4

CAS: 59434-19-4 Cat. No.: A304090 Molecular Weight: 149.14 EC Number: 958-965-7

GRADE & PURITY ≥98%

Synonyms

DTXSID30484374 | AM20080753 | GS-3749 | 4-amino-3H-isobenzofuran-1-one;4-Aminophthalide | A832314 | 1(3H)-Isobenzofuranone, 4-amino- | AKOS000278076 | EN300-108289 | 4-aminoisobenzofuran-1 (3h)-one | FT-0653115 | 4-AMINO-3H-2-BENZOFURAN-1-ONE | KOIAVJZQMY

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

DTXSID30484374 | AM20080753 | GS-3749 | 4-amino-3H-isobenzofuran-1-one;4-Aminophthalide | A832314 | 1(3H)-Isobenzofuranone, 4-amino- | AKOS000278076 | EN300-108289 | 4-aminoisobenzofuran-1 (3h)-one | FT-0653115 | 4-AMINO-3H-2-BENZOFURAN-1-ONE | KOIAVJZQMY

Specifications & Purity

≥98%

Storage

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.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504767035
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767035
• Canonical Smiles: C1C2=C(C=CC=C2N)C(=O)O1
• IUPAC Name: 4-amino-3H-2-benzofuran-1-one
• InChIKey: KOIAVJZQMYBLJJ-UHFFFAOYSA-N
• INCHI: 1S/C8H7NO2/c9-7-3-1-2-5-6(7)4-11-8(5)10/h1-3H,4,9H2
• 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=

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: 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.

DOI: 10.1186/s13321-016-0174-y

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