3-Nitrophthalsureanhydrid

3-Nitrophthalic anhydride

HCID 21631CAS 641-70-3

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Grundinformationen

Standard-SMILES: O=C1OC(=O)c2c1cccc2[N+](=O)[O-]
InChIKey: ROFZMKDROVBLNY-UHFFFAOYSA-N
Summenformel: C8H3NO5
Durchschnittliche Molmasse: 193,11 g/mol
Monoisotopische Masse: 193,0011222

Überblick

structure given in first source

Namen und Bezeichner

Bevorzugter Name: 3-Nitrophthalic anhydride
IUPAC: 4-nitro-2-benzofuran-1,3-dione
Lokaler Name: 3-Nitrophthalsureanhydrid
Englischer Name: 3-Nitrophthalic anhydride
Summenformel: C8H3NO5
Molmasse: 193.11

Namen und Synonyme

3-Nitrophthalic anhydride641-70-3Phthalic anhydride, 3-nitro-1,3-Isobenzofurandione, 4-nitro-X2BXS9KCY2NSC-4134NSC-27006DTXSID0060939RefChem:95047DTXCID7044213211-373-64-nitroisobenzofuran-1,3-dione

Weitere Namen anzeigen

3-Nitrophthalic Acid AnhydrideNSC 270063-NitrophthaLPomalidomide INTApremilast Impurity 90Pomadomide impurity 36.Pomalidomide Impurity 36

4-Nitro-2-benzofuran-1,3-dioneMFCD000059214-nitro-isobenzofuran-1,3-dione3-Nitrophthalicanhydride3-nitro phthalic anhydride1,3-Isobenzofurandione, nitro-NSC 4134EINECS 211-373-6

Datenbank-Bezeichner

CAS: 641-70-3
PubChem CID: 21631
DTXSID: DTXSID0060939
ChEMBL: CHEMBL2057876
UNII: X2BXS9KCY2
EC Number: 211-373-6
Nikkaji: J3.016C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 89,2 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 0
Schwere Atome: 14
Formalladung: 0
Komplexität: 307

Experimentelle und physikochemische Eigenschaften

PolymersPlastics & Rubber -> Acid Anhydrides, Cyclic

SpringerMaterials PropertiesChemical shift

Physical DescriptionYellow hygroscopic powder; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 163 · 163-165 °C (lit.)
Siedepunkt: 329.3 °C · 329.3°C (rough estimate)
Dichte: 1.6392 · 1.6392 (rough estimate)
Brechungsindex: 1.47 · 1.4700 (estimate)
storage temp.: 30 °C · Store below +30°C.
Aggregatzustand: Crystalline Powder
Farbe: Beige to yellow
Wasserlöslichkeit: MAY DECOMPOSE
BRN: 179963 · 179963
InChI: InChI=1S/C8H3NO5/c10-7-4-2-1-3-5(9(12)13)6(4)8(11)14-7/h1-3H
InChIKey: ROFZMKDROVBLNY-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C([N+]([O-])=O)=CC=C2)C(=O)O1
CAS Datenbank: 641 · 641-70-3(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3-Nitrophthalic anhydride(641-70-3)
EPA chemische Informationen: 1 · 1,3-Isobenzofurandione, 4-nitro- (641-70-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): 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 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: 1,3-Isobenzofurandione, 4-nitro-

3-Nitrophthalic anhydride: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See ACID ANHYDRIDES.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

F: 10-21
wgk: 3
tsca: TSCA listed
hs_code: 29173980
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information1,3-Isobenzofurandione, 4-nitro-: ACTIVE

Anwendungen

VerwendenAn intermediate for the synthesis of a benzimidazole PARP inhibitor I (succinate salt) (ABT-472). Reactions with aminoquinazolinones yield phthalimidoquinazolinones.

Darstellung · 1 Eintrag

synthetische3-Nitrophthalic anhydride can be prepared by heating 3-nitrophthalic acid under various conditions and by the action of acetic anhydride, essentially as in the procedure described. The direct nitration of phthalic anhydride yields 3-nitrophthalic anhydride together with the isomeric 4-nitro compound.