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

CAS: 4122-57-0 Cat. No.: M158190 Fórmula: C₉H₈O₃ Peso molecular: 164.16 Número CE: 677-566-6

GRAU & PUREZA ≥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

Especificações

Sinónimos

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

Especificações e pureza

≥98%(GC)

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%(GC)

Nomes e identificadores

Pubchem Sid

528759108

Sorrisos canónicos

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

SMILES isoméricas

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

Peso molecular

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
    • Classe Benzofurans
      • Subclass Benzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrição: 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

Propriedades químicas e físicas

• Solubilidade: Soluble in Methanol
• Sensibilidade: Heat Sensitive
• Ponto de ebulição (°C): 146°C/12mmHg(lit.)
• Ponto de fusão (°C): 45 °C
• Peso molecular: 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