Phthalide - ≥99% , CAS No.87-41-2

CAS: 87-41-2 Cat. No.: P104476 Molecular Weight: 134.13 Beilstein Registry Number: 114632 EC Number: 201-744-0

GRADE & PURITY ≥99%

Synonyms

DTXSID0052594 | HY-W015820 | NCGC00357058-01 | PHTHALIDE | 1-Phthalanone | Tox21_303762 | W-104026 | 1-Isobenzofuranone | HMS1625A13 | Isobenzofuran-1(3H)-one | 5-17-10-00007 (Beilstein Handbook Reference) | FT-0651582 | DTXCID7031167 | AI3-05785 | BRN 01

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID0052594 | HY-W015820 | NCGC00357058-01 | PHTHALIDE | 1-Phthalanone | Tox21_303762 | W-104026 | 1-Isobenzofuranone | HMS1625A13 | Isobenzofuran-1(3H)-one | 5-17-10-00007 (Beilstein Handbook Reference) | FT-0651582 | DTXCID7031167 | AI3-05785 | BRN 01

Specifications & Purity

≥99%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488180189
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180189
• Canonical Smiles: 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
• Isomeric SMILES: C1C2=CC=CC=C2C(=O)O1
• WGK Germany: 3
• RTECS: TI3520000
• Molecular Weight: 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
    • Class Isocoumarans
      • Subclass Isobenzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• 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: 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

Associated Targets(Human)

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture & light sensitive
• Refractive Index: 1.536
• Flash Point(°F): 305.6 °F
• Flash Point(°C): 152℃
• Boil Point(°C): 290°C
• Melt Point(°C): 70-73°C
• Molecular Weight: 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

References

1. Dong Ji, Peng Guo, Yongjie Xi, Jinlei Li, Jia Wang, Tingting Wang, Fuwei Li.  (2023)  Tuning the Surface Alloy Composition of Phosphorus-Promoted Ni–Co Bimetallic Nanoparticles for Selective Tandem Hydrogenation.  ACS Catalysis,      [PMID:] [10.1021/acscatal.3c00253]

2. Duoyue Tang, Zewen Shen, Sebastian Lechler, Guilong Lu, Ling Yao, Yezi Hu, Xiubing Huang, Martin Muhler, Guixia Zhao, Baoxiang Peng.  (2023)  Aerobic oxidative lactonization of diols at room temperature over defective titanium-based oxides in water.  JOURNAL OF CATALYSIS,      [PMID:] [10.1016/j.jcat.2023.01.025]

3. Boming Fu, Yifei Xing, Changbao Gong, Huimin Zhao.  (2022)  Sensitive detection of quorum signaling molecules (N-acyl homoserine lactones) in activated sludge based on surface molecularly imprinted polymers on CQDs@MIL-101.  Environmental Science-Water Research & Technology,  8  (6): (1211-1222).  [PMID:] [10.1039/D2EW00059H]

4. Qingju Liu, Ping Han, Hui Wang, Wenwen Gong, Xiaoyuan Feng.  (2019)  Antibody-free colorimetric detection of chlorothalonil in cucumber via the inhibition of an enzyme-triggered reaction.  RSC Advances,  9  (18): (9893-9898).  [PMID:35520916] [10.1039/C9RA00291J]

5. Liangliang Zhang, Xiao Chen, Yujing Chen, Zhijian Peng, Changhai Liang.  (2019)  Acid-tolerant intermetallic cobalt–nickel silicides as noble metal-like catalysts for selective hydrogenation of phthalic anhydride to phthalide.  Catalysis Science & Technology,  9  (5): (1108-1116).  [PMID:] [10.1039/C8CY02258E]