3D Mol Similar

Phthalide

: Iupac Name：3H-2-benzofuran-1-one; CAS No.: 87-41-2; Molecular Weight：134.13204; Modify Date.: 2022-10-31 05:46; Introduction:
Phthalide (CAS 87-41-2) is a chemical compound that appears as a colorless to pale yellow liquid. It has a basic structure consisting of a benzene ring fused with a lactone ring. Phthalide is sparingly soluble in water, but it is soluble in organic solvents such as ethanol and ether. The physical properties of phthalide include a boiling point of 270-275°C and a melting point of 25-27°C. It is also known to have a strong odor.

Applicable Fields
Phthalide has various applications in different fields:

Pharmaceutical Industry: In the pharmaceutical industry, phthalide is used as a building block for the synthesis of various drugs. It serves as a precursor for the synthesis of compounds with potential biological activities, such as anti-inflammatory and anticancer agents.

Perfume Industry: Phthalide is also utilized in the perfume industry as a fragrance ingredient. It adds a woody and musky scent to perfumes and colognes.

Chemical Research: Phthalide is commonly used in chemical research as a starting material for the synthesis of other compounds. Its unique structure and reactivity make it a valuable tool for organic chemists.

Storage Conditions
The storage conditions for phthalide are as follows: Store in a cool, dry place, away from direct sunlight.
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1. Names and Identifiers

: 1.1 Name; Phthalide; 1.2 Synonyms; 1(3H)-Isobenzofuranone 1,3-Dihydro-2-benzofuran-1-one 1,3-Dihydroisobenzofuran-1-one 1-Phthalanone 2-Benzofuran-1(3H)-one 2-Hydroxymethylbenzoic acid γ-lactone 3H-2-Benzofuran-1-one 3H-Isobenzofuran-1-one Isobenzofuran-1(3H)-one NSC 1469 Phthalanone PHTHALIDE FOR SYNTHESIS 100 G PHTHALIDE FOR SYNTHESIS 250 G Phthalide,1-Isobenzofuranone Phthalolactone; View all

1.3 CAS No.: 87-41-2

1.4 CID: 6885

1.5 EINECS(EC#): 201-744-0

1.6 Molecular Formula: C8H6O2 (isomer)

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

1.8 InChIkey: WNZQDUSMALZDQF-UHFFFAOYSA-N

1.9 Canonical Smiles: C1C2=CC=CC=C2C(=O)O1

1.10 Isomers Smiles: C1C2=CC=CC=C2C(=O)O1

2. Properties

2.1 Density: 1.264

2.1 Melting point: 70-73℃

2.1 Boiling point: 290℃

2.1 Refractive index: 1.5302 (99.1 C)

2.1 Flash Point: 152℃

2.1 Precise Quality: 134.03700

2.1 PSA: 26.30000

2.1 logP: 1.35700

2.1 Appearance: Not Available

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: White powder; sweet tonka, coumarin, powdery, coconut, phenolic, lactonic aroma.

2.4 Color/Form: White to light beige

2.5 Water Solubility: sparingly soluble

2.6 Stability: Stable under normal temperatures and pressures.

2.7 StorageTemp: Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

3. Use and Manufacturing

3.1 Definition: ChEBI: A gamma-lactone that is 1,3-dihydro-2-benzofuran in which the hydrogens at position 1 are replaced by an oxo group.

3.2 Purification Methods: Crystallise phthalide from water (75mL/g) and dry it in air on filter paper. [Beilstein 17/10 V 7.]

4. Safety and Handling

4.1 Hazard Codes: Xi

4.1 Risk Statements: R36

4.1 Safety Statements: S24/25

4.1 WGK Germany: 3

4.1 RTECS: TI3520000

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H319 Causes serious eye irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention.
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in CDCl3

13C NMR : Predict

1H NMR : 90 MHz in CDCl3

Raman : 4880 A,200 M,powder

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

87-41-2Total: 168 Synthesis Route

85-44-9 310 Suppliers

87-41-2 191 Suppliers

Literatures:
Kim, Sunggak; Ahn, Kyo Han Journal of Organic Chemistry, 1984 , vol. 49, # 10 p. 1717 - 1724
Yield: ~98%

83-33-0 252 Suppliers

87-41-2 191 Suppliers

Literatures:
Simsek Kus, Nermin Monatshefte fur Chemie, 2013 , vol. 144, # 8 p. 1183 - 1186
Yield: ~85%

88-99-3 156 Suppliers

87-41-2 191 Suppliers

Literatures:
Sharma, Upendra; Kumar, Neeraj; Verma, Praveen Kumar; Kumar, Vishal; Singh, Bikram Green Chemistry, 2012 , vol. 14, # 8 p. 2289 - 2293
Yield: ~61%

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8. Computational chemical data

Molecular Weight: 134.13204g/mol
Molecular Formula: C₈H₆O₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 134.036779430
Monoisotopic Mass: 134.036779430
Complexity: 153
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 26.3
Heavy Atom Count: 10
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcYBwMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAGgAAAAAADACgmAIwCIAABACIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCMQAkwAEIqYeKyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

9. Question & Answer

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