3-Methoxyphthalide - ≥98%(GC) , CAS No.4122-57-0

CAS: 4122-57-0 Cat. No.: M158190 Summenformel: C₉H₈O₃ Molekulargewicht: 164.16 EG-Nummer: 677-566-6

QUALITÄT & REINHEIT ≥98%(GC)

Synonyms

1(3H)-ISOBENZOFURANONE-3-METHOXYL|3-Methoxy-2-isobenzofuran-1(3H)-one|3-Methoxy-2-benzofuran-1(3H)-one|3-methoxy-1,3-dihydro-2-benzofuran-1-one|3-methoxy-3H-2-benzofuran-1-one|3-Methoxyisobenzo[b]furan-1(3H)-one|3-Methoxyisobenzofuran-1(3H)-one|3-Methoxyphthalide|3-methoxy-3H-isobenzofuran-1-one|3-Methoxy-1(3H)-isobenzofuranone

Storage

Store at 2-8°C

Shipped In

Wet ice

Spezifikationen

Synonyme

1(3H)-ISOBENZOFURANONE-3-METHOXYL | 3-Methoxy-2-isobenzofuran-1(3H)-one | 3-Methoxy-2-benzofuran-1(3H)-one | 3-methoxy-1,3-dihydro-2-benzofuran-1-one | 3-methoxy-3H-2-benzofuran-1-one | 3-Methoxyisobenzo[b]furan-1(3H)-one | 3-Methoxyisobenzofuran-1(3H)-one | 3-Methoxyphthalide | 3-methoxy-3H-isobenzofuran-1-one | 3-Methoxy-1(3H)-isobenzof Show more

Spezifikationen & Reinheit

≥98%(GC)

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%(GC)

Namen und Kennungen

Pubchem Sid

528759108

Kanonisches Lächeln

COC1C2=CC=CC=C2C(=O)O1

IUPAC Name

3-methoxy-3H-2-benzofuran-1-one

InChIKey

OIIJJGAFRGJQSQ-UHFFFAOYSA-N

INCHI

1S/C9H8O3/c1-11-9-7-5-3-2-4-6(7)8(10)12-9/h2-5,9H,1H3

Isomere SMILES

COC1C2=CC=CC=C2C(=O)O1

Molekulargewicht

164.16

Reaxy-Rn

132101

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=132101&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzofurans
      • Subclass Benzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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 Acetals Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuranone - Phthalide - Isobenzofuranone - Isocoumaran - Benzenoid - Lactone - Carboxylic acid ester - Acetal - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: 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

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

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in Methanol
• Empfindlichkeit: Heat Sensitive
• Siedepunkt (°C): 146°C/12mmHg(lit.)
• Schmelzpunkt (°C): 45 °C
• Molekulargewicht: 164.160 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 164.047 Da
• Monoisotopic Mass: 164.047 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 190.000
• 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