cis-1,2,3,6-Tetrahydrophthalimid

cis-1,2,3,6-Tetrahydrophthalimide

HCID 92888CAS 1469-48-3

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Grundinformationen

Standard-SMILES: O=C1NC(=O)[C@@H]2CC=CC[C@H]12
InChIKey: CIFFBTOJCKSRJY-OLQVQODUSA-N
Summenformel: C8H9NO2
Durchschnittliche Molmasse: 151,16 g/mol
Monoisotopische Masse: 151,06332853

Überblick

Cis-1,2,3,6-Tetrahydrophthalimide is a member of isoindoles.

Namen und Bezeichner

Bevorzugter Name: cis-1,2,3,6-Tetrahydrophthalimide
IUPAC: (3aR,7aS)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
Lokaler Name: cis-1,2,3,6-Tetrahydrophthalimid
Englischer Name: CIS-1,2,3,6-TETRAHYDROPHTHALIMIDE
Summenformel: C8H9NO2
Molmasse: 151.16

Namen und Synonyme

cis-1,2,3,6-Tetrahydrophthalimide1469-48-3cis-3a,4,7,7a-Tetrahydro-1H-isoindole-1,3(2H)-dionecis-4-Cyclohexene-1,2-dicarboximidecis-Tetrahydrophthalimide1H-Isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-, (3aR,7aS)-rel-4-Cyclohexene-1,2-dicarboximide, cis-MFCD00005880(3aR,7aS)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dioneDTXSID0041220(3aR,7aS)-3a,4,7,7a-tetrahydroisoindole-1,3-dionecis-.DELTA.4-Tetrahydrophthalimide

Weitere Namen anzeigen

3a,4,7,7a-Tetrahydro-1H-isoindole-1,3(2H)-dione1,2,3,6-Tetrahydrotetrahydro-phthalimidcis-1,2,3,6-TetrahydrophCIS-D-TETRAHYDROPHTHALIMIDECIS-4-TETRAHYDROPHTHALIMIDEcis-d4-Tetrahydrophthalimidecyclohexene-1,2-dicarboximideCIS-1,2,3,6-TRAHYDROPHTHALIMIDEcis-delta4-Tetrahydrophthalimide

ES57D28O1USCHEMBL1568503DTXCID80212201H-Isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-, cis-CHEBI:194654CIS-1,2,3,6-TETRAHYDROPHTHALIMIDE,5GM,NEATNSC-41605AKOS015901316

Datenbank-Bezeichner

CAS: 1469-48-3
PubChem CID: 92888
DTXSID: DTXSID0041220
ChEMBL: CHEMBL3186573
ChEBI: CHEBI:194654
UNII: ES57D28O1U
EC Number: 215-999-0
Nikkaji: J80.124K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,2
Polarare Oberfläche (TPSA): 46,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 220

Experimentelle und physikochemische Eigenschaften

Collision Cross Section133.0 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID0041220]

Physikochemische Eigenschaften

Schmelzpunkt: 129 · 129-133 °C(lit.)
Siedepunkt: 142 · 142-146 °C(Press: 2 Torr)
Dichte: 1.228 · 1.228±0.06 g/cm3(Predicted)
Flammpunkt: 178 °C · 178 °C
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: soluble in Methanol
pka: 11.69 · 11.69±0.20(Predicted)
Aggregatzustand: Powder or Flakes
Farbe: Pale yellow or light beige to yellow-brownish or flakes
BRN: 82338 · 82338
InChI: InChI=1/C8H9NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-2,5-6H,3-4H2,(H,9,10,11)/t5-,6+
InChIKey: CIFFBTOJCKSRJY-OLQVQODUNA-N
SMILES: C1(=O)[C@]2([H])[C@@]([H])(CC=CC2)C(=O)N1 |&1:2,4,r|
CAS Datenbank: 1469 · 1469-48-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H303 (100%): May be harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P271, P280, P301+P317, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.