Grundinformationen
- Standard-SMILES
O=C1OCc2ccccc21- InChIKey
WNZQDUSMALZDQF-UHFFFAOYSA-N- Summenformel
- C8H6O2
- Durchschnittliche Molmasse
- 134,13 g/mol
- Monoisotopische Masse
- 134,03677943
Überblick
2-benzofuran-1(3H)-one is a gamma-lactone that is 1,3-dihydro-2-benzofuran in which the hydrogens at position 1 are replaced by an oxo group. It is a gamma-lactone and a member of 2-benzofurans.
Namen und Bezeichner
- Bevorzugter Name
- Phthalide
- IUPAC
- 3H-2-benzofuran-1-one
- Lokaler Name
- Phthalid
- Englischer Name
- Phthalide
- Summenformel
- C8H6O2
- Molmasse
- 134.13
Namen und Synonyme
PHTHALIDE87-41-21(3H)-Isobenzofuranone1-Phthalanone2-Benzofuran-1(3H)-onePhthalolactone3H-2-benzofuran-1-one3H-isobenzofuran-1-one1,3-dihydro-2-benzofuran-1-oneDTXSID00525942-Hydroxymethylbenzoic acid, gamma-lactoneDTXCID7031167
Weitere Namen anzeigen
Isobenzofuran-1(3H)-oneISOBENZOFURANONEPhthalidPhthalanoneAKOS 243-03OXOPHTHALANEPhthalide99%
CHEBI:380858VV922U86JNSC-1469FEMA NO. 4195RefChem:173991201-744-01(3H)-Isobenzofuranone, 4,5,6,7-tetrachloro-4,5,6,7-Tetrachloro-1(3H)-isobenzofuranone
Datenbank-Bezeichner
- CAS
87-41-2- PubChem CID
- 6885
- DTXSID
DTXSID0052594- ChEMBL
CHEMBL2391738- ChEBI
CHEBI:38085- UNII
- 8VV922U86J
- EC Number
- 201-744-0
- Nikkaji
- J95.650C
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,8
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 153
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Esters, Other
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (2-Hydroxymethylbenzoic acid gamma lactone) -> IFRA transparency List
Pesticides
Agrochemicals -> Pesticide active substances
Active substance -> EU Pesticides database: Not approved
LogP0.80
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Melting Point75 °C
Physical Description
White powder; [Sigma-Aldrich MSDS]
Solid
Physikochemische Eigenschaften
- Schmelzpunkt
- 71 · 71-74 °C (lit.)
- Siedepunkt
- 290 °C · 290 °C (lit.)
- Dichte
- 1.1 · 1.1
- Brechungsindex
- 1.536 · 1.5360 (estimate)
- FEMA
- 4195 · 4195 | PHTHALIDE
- Flammpunkt
- 152 °C · 152 °C
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- Löslichkeit
- Chloroform (Slightly), Methanol (Slightly)
- Aggregatzustand
- Crystalline Powder
- Farbe
- White to light beige
- Geruch (Odor)
- 100 % · at 100.00 %. sweet tonka coumarin powdery coconut phenolic lactonic
- Geruchsart
- coumarinic
- Biologische Quelle
- synthetic
- Wasserlöslichkeit
- sparingly soluble
- BRN
- 114632 · 114632
- Dielectric constant
- 36 · 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 · 0.99
- CAS Datenbank
- 87 · 87-41-2(CAS DataBase Reference)
- NIST chemische Informationen
- 1 · 1(3H)-Isobenzofuranone(87-41-2)
- EPA chemische Informationen
- Phthalide (87-41-2)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 58.9% (179 of 304) of all reports.
Warning
H319 (41.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 304 reports by companies from 3 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: 1(3H)-Isobenzofuranone
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 11-08-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/24487
1(3H)-Isobenzofuranone: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryIntraperitoneal lethal-dose (rat) > 500 mg/kg; [RTECS] Safe when used as a flavoring agent in food; [EFSA] A strong eye irritant; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesEye Irrit. 2A (41.1%)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29322980
- RTECS-Nr.
- TI3520000
- risk_code
- 36-36/37/38
- hazard_code
- Xi
- safety_code
- 26-36-24/25-37/39
- Speicherklasse
- 13 - Non Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
UsesUsed in fragrances; [REPROTOX] Used as a flavoring agent; [FDA] Used as an intermediate; [ECHA REACH Registrations]
Use ClassificationFragrance Ingredients
General Manufacturing Information1(3H)-Isobenzofuranone: ACTIVE
Anwendungen
VerwendenPhthalide may be used in scaffolds for the design of high potency monoamine oxidase (MAO) inhibitors.
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Ergänzende Hinweise
DefinitionChEBI: A gamma-lactone that is 1,3-dihydro-2-benzofuran in which the hydrogens at position 1 are replaced by an oxo group.
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