Phthalide - ≥99% , CAS No.87-41-2

CAS: 87-41-2 Cat. No.: P104476 Fórmula: C₈H₆O₂ Peso molecular: 134.13 Beilstein Registry Number: 114632 Número CE: 201-744-0

GRAU & PUREZA ≥99%

Synonyms

PHTHALIDE|1-Phthalanone|1-Isobenzofuranone|Isobenzofuran-1(3H)-one|Phthalolactone|2-Hydroxymethylbenzoic acid, gamma-lactone|1(3H)-Isobenzofuranone|CHLORTALIDONE IMPURITY 7|2-Hydroxymethylbenzoic acid, laquo gammaRaquo -lactone|3H-isobenzofuran-1-one|(3H)-isobenzofuranone|1,3-Dihydrobenzo[C]furan-2-one;2-Benzofuran-1(3H)-one;2-Hydroxymethylbenzoic acid, gamma-lactone;Phthalolactone|isobenzofuran-1-one|1,3-dihydro-2-benzofuran-1-one|1H-Isobenzofuran-3-one|2-Benzofuran-1(3H)-one #|isobenzofuran-1 (3H)-one|Isobenzofuranone|PHTHALIDE [FHFI]|2-Hydroxymethylbenzoic acid, .gamma.-lactone|Phthalanone|3-oxo-1,3-dihydro-isobenzofuran|Butylphthalide Impurity 4|2-Benzofuran-1(3H)-one|1(3H)-Isobenzofuranone-1-11C

Storage

Argon charged,Room temperature

Shipped In

Normal

Especificações

Sinónimos

PHTHALIDE | 1-Phthalanone | 1-Isobenzofuranone | Isobenzofuran-1(3H)-one | Phthalolactone | 2-Hydroxymethylbenzoic acid, gamma-lactone | 1(3H)-Isobenzofuranone | CHLORTALIDONE IMPURITY 7 | 2-Hydroxymethylbenzoic acid, laquo gammaRaquo -lactone | 3H-isobenzofuran-1-one | (3H)-isobenzofuranone | 1,3-Dihydrobenzo[C]furan-2-one;2-Benzofuran-1 Show more

Especificações e pureza

≥99%

Condições de armazenamento de armazenamento

Argon charged,Room temperature

Enviado em

Normal

Pureza

≥99%

Nomes e identificadores

Pubchem Sid

488180189

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180189

Sorrisos canónicos

C1C2=CC=CC=C2C(=O)O1

IUPAC Name

3H-2-benzofuran-1-one

InChIKey

WNZQDUSMALZDQF-UHFFFAOYSA-N

INCHI

1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2

SMILES isoméricas

C1C2=CC=CC=C2C(=O)O1

WGK Alemanha

3

RTECS

TI3520000

Peso molecular

134.13

Beilstein

114632

Reaxy-Rn

114632

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=114632&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Isocoumarans
      • Subclass Isobenzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Isocoumarans
• Subclass: Isobenzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Phthalides
• Alternative Parents: Benzenoids Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalide - Benzenoid - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Descrição: 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: 2-benzofurans - gamma-lactone

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

Alvos associados (humanos)

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAOB Tclin Monoamine oxidase B (8835 Activities)

Discover Target: MAOB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de ação

Propriedades químicas e físicas

• Sensibilidade: Moisture & light sensitive
• Índice de refração: 1.536
• Ponto de inflamação (°F): 305.6 °F
• Ponto de inflamação (°C): 152℃
• Ponto de ebulição (°C): 290°C
• Ponto de fusão (°C): 70-73°C
• Peso molecular: 134.130 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 134.037 Da
• Monoisotopic Mass: 134.037 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 153.000
• 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