Introduction：Basic information about Phthalide CAS 87-41-2, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
Phthalide Basic information
| Product Name: | Phthalide |
| Synonyms: | 3H-2-Benzofuran-1-one;1,3-Dihydroisobenzofuran-1-one;Isobenzofuran-1(3H)-one;Phthalanone;Phthalide,1-Isobenzofuranone;Phthalide, 99% 5GR;PHTHALIDE FOR SYNTHESIS 100 G;PHTHALIDE FOR SYNTHESIS 250 G |
| CAS: | 87-41-2 |
| MF: | C8H6O2 |
| MW: | 134.13 |
| EINECS: | 417-930-1 |
| Product Categories: | Building Blocks;Carbonyl Compounds;Chemical Synthesis;Lactones;Organic Building Blocks;bc0001;87-41-2 |
| Mol File: | 87-41-2.mol |
|
Phthalide Chemical Properties
| Melting point | 71-74 °C (lit.) |
| Boiling point | 290 °C (lit.) |
| density | 1.1 |
| refractive index | 1.5360 (estimate) |
| FEMA | 4195 | PHTHALIDE |
| Fp | 152 °C |
| storage temp. | Keep in dark place,Inert atmosphere,Room temperature |
| solubility | Chloroform (Slightly), Methanol (Slightly) |
| form | Crystalline Powder |
| color | White to light beige |
| Odor | at 100.00 %. sweet tonka coumarin powdery coconut phenolic lactonic |
| Odor Type | coumarinic |
| biological source | synthetic |
| Water Solubility | sparingly soluble |
| BRN | 114632 |
| Dielectric constant | 36.0 |
| Dielectric constant | 36.0（23℃） |
| InChI | 1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2 |
| InChIKey | WNZQDUSMALZDQF-UHFFFAOYSA-N |
| SMILES | O=C1OCc2ccccc12 |
| LogP | 0.99 |
| CAS DataBase Reference | 87-41-2(CAS DataBase Reference) |
| NIST Chemistry Reference | 1(3H)-Isobenzofuranone(87-41-2) |
| EPA Substance Registry System | Phthalide (87-41-2) |
Safety Information
| Hazard Codes | Xi |
| Risk Statements | 36-36/37/38 |
| Safety Statements | 26-36-24/25-37/39 |
| WGK Germany | 3 |
| RTECS | TI3520000 |
| TSCA | TSCA listed |
| HS Code | 29322980 |
| Storage Class | 13 - Non Combustible Solids |
Phthalide Usage And Synthesis
| Description | White powder; sweet tonka, coumarin, powdery, coconut, phenolic, lactonic aroma.
|
| Uses | Phthalide may be used in scaffolds for the design of high potency monoamine oxidase (MAO) inhibitors. |
| 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. |
| Aroma threshold values | Low strength odor, Tonka type. |
| Taste threshold values | Sweet coumarin, coconut, creamy, anisic, green vegetable, floral taste at 100 ppm in water. |
| Synthesis Reference(s) | Chemistry Letters, 23, p. 1149, 1994
The Journal of Organic Chemistry, 68, p. 9423, 2003 DOI: 10.1021/jo0350763
Tetrahedron Letters, 7, p. 6097, 1966 |
| Flammability and Explosibility | Not classified |
| Pharmacology | Systemic fungicide giving effective preventivecontrol of the rice blast fungus in rice as foliar spray. |
| Purification Methods | Crystallise phthalide from water (75mL/g) and dry it in air on filter paper. [Beilstein 17/10 V 7.] |
| Toxicity evaluation | Mammalian toxicology. Oral: Acute oralLD50 for rats and mice >10000 mg/kg. Skin and eye: Acutepercutaneous LD50 for rats and mice >10000 mg/kg. Nota shaved skin irritant, eye irritant (rabbits). InhalationLC50 (4 h) for rats >4.1 mg/L air. NOEL: (2 yr) for rats2000, mice 100 mg/kg diet. |
Phthalide Preparation Products And Raw materials
| Raw materials | ZINC-->Copper(II) sulfate-->Phthalimide-->1H-Isobenzofurylium, 3-ethoxy-, tetrafluoroborate(1-) (9CI)-->3-Isopropylbenzophenone-->Methanone, (3-ethenylphenyl)phenyl--->ethyl 2-(dibromomethyl)benzoate-->3,3-dimethyl-1H-isobenzofuran |
| Preparation Products | 2-(Bromomethyl)benzoic acid-->2-Carboxybenzaldehyde-->1,4-DICHLOROANTHRAQUINONE-->2-(Phenoxymethyl)benzoic acid-->PYRIFTALID-->Doxepin hydrochloride-->6-bromoisoindolin-1-one-->2-(CYANOMETHYL)BENZOIC ACID-->1-CHLORO-4-(4-PYRIDINYLMETHYL)PHTHALAZINE-->2-P-ANISYL-1,3-INDANDIONE-->5-CHLORO-2-FORMYL-BENZOIC ACID |
