N-(hydroxymethyl)phthalimide
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Grundinformationen
- CAS
118-29-6- Standard-SMILES
O=C1c2ccccc2C(=O)N1CO- InChIKey
MNSGOOCAMMSKGI-UHFFFAOYSA-N- Summenformel
- C9H7NO3
- Durchschnittliche Molmasse
- 177,16 g/mol
- Monoisotopische Masse
- 177,04259308
Überblick
N-(hydroxymethyl)phthalimide is a primary alcohol comprising phthalimide carrying an N-hydroxymethyl substituent. It is a primary alcohol and a member of phthalimides. It is functionally related to a phthalimide.
Namen und Bezeichner
- Bevorzugter Name
- N-(hydroxymethyl)phthalimide
- IUPAC
- 2-(hydroxymethyl)isoindole-1,3-dione
- Englischer Name
- N-(Hydroxymethyl)phthalimide
- Summenformel
- C9H7NO3
- Molmasse
- 177.16
Namen und Synonyme
N-(Hydroxymethyl)phthalimide118-29-6N-HydroxymethylphthalimidePhthalimidomethyl alcoholHydroxymethylphthalimide2-(hydroxymethyl)isoindole-1,3-dione1H-Isoindole-1,3(2H)-dione, 2-(hydroxymethyl)-DTXSID1026954G8L8BA278JCHEBI:38816NSC-27350DTXCID506954
Weitere Namen anzeigen
N-Hydroxyl-Methyl phthalimideAURORA KA-454N-(HydroxymethyLAKOS BBS-00004724IFLAB-BB F0777-0575N-(Hydroxymethyl)phoxymethylphthalimide
RefChem:830141204-241-42-(hydroxymethyl)isoindoline-1,3-dioneN-MethylolphthalimidePhthalimidomethanolOxymethyl phthalimide2-(Hydroxymethyl)-1H-isoindole-1,3(2H)-dionePHTHALIMIDE, N-(HYDROXYMETHYL)-
Datenbank-Bezeichner
- CAS
118-29-6- PubChem CID
- 8354
- DTXSID
DTXSID1026954- ChEMBL
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 1,5
- Polarare Oberfläche (TPSA)
- 57,6 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 227
Experimentelle und physikochemische Eigenschaften
PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
Physikochemische Eigenschaften
- Schmelzpunkt
- 147 · 147-149 °C (lit.)
- Siedepunkt
- 309.06 °C · 309.06°C (rough estimate)
- Dichte
- 1.3312 · 1.3312 (rough estimate)
- Brechungsindex
- 1.52 · 1.5200 (estimate)
- storage temp.
- 30 °C · Store below +30°C.
- pka
- 13.17 · 13.17±0.10(Predicted)
- Aggregatzustand
- Fine Crystalline Powder
- Farbe
- White
- BRN
- 140946 · 140946
- InChI
- InChI=1S/C9H7NO3/c11-5-10-8(12)6-3-1-2-4-7(6)9(10)13/h1-4,11H,5H2
- InChIKey
- MNSGOOCAMMSKGI-UHFFFAOYSA-N
- SMILES
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 88.1% (37 of 42) of all reports.
Warning
H315 (11.9%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information1H-Isoindole-1,3(2H)-dione, 2-(hydroxymethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (11.9%)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29251995
- RTECS-Nr.
- TI5270000
- safety_code
- 22-24/25
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Verwendung und Herstellung
Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
General Manufacturing Information1H-Isoindole-1,3(2H)-dione, 2-(hydroxymethyl)-: ACTIVE
Anwendungen
VerwendenN-(Hydroxymethyl)phthalimide is used as a reactant in the synthesis of 5-[(3-aralkyl amido/imidoalkyl)phenyl]-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazines as antiviral agents.
Darstellung
synthetischeTo a flask equipped with a mechanical stirrer and condenser is added 511 gm (3.47 moles) of phthalimide, 260 ml of 40% formalin (3.47 moles), and 1750 ml of water. The mixture is refluxed for about 5-10 min or until a clear solution results (if any insoluble material remains, it is first filtered). Then the mixture is cooled for several hours. The resulting product is filtered with suction, washed with cold water, and air-dried to afford 594 gm (96%), m.p. 137-141°C. NOTE: The product should not be oven-dried since it decomposes with the loss of formaldehyde. Recrystallization of the product from ethanol affords 94% recovery of the original material with the same melting point range.
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