3-Hydroxyphthalic anhydride

HCID 96580CAS 37418-88-5

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Grundinformationen

Standard-SMILES: O=C1OC(=O)c2c(O)cccc21
InChIKey: CCTOEAMRIIXGDJ-UHFFFAOYSA-N
Summenformel: C8H4O4
Durchschnittliche Molmasse: 164,11 g/mol
Monoisotopische Masse: 164,0109586

Namen und Bezeichner

Bevorzugter Name: 3-Hydroxyphthalic anhydride
IUPAC: 4-hydroxy-2-benzofuran-1,3-dione
Englischer Name: 3-Hydroxyphthalic anhydride
Summenformel: C8H4O4
Molmasse: 164.12

Namen und Synonyme

3-Hydroxyphthalic anhydride37418-88-53-Hydroxyphthalic acid anhydride1,3-Isobenzofurandione, 4-hydroxy-Phthalic anhydride, 3-hydroxy-RT7FSX9YBDNSC-80858DTXSID101908603-HP anhydrideRefChem:94382DTXCID501133514-hydroxyisobenzofuran-1,3-dione

Weitere Namen anzeigen

Nsc 80858Brn 01357833-HydroxyphthaL3-hydroxy-phthalicanhydrid3-hydroxyphtalic anhydride4-hydroxy-3-isobenzofurandione

4-hydroxy-2-benzofuran-1,3-dione4-hydroxy-1,3-dihydro-2-benzofuran-1,3-dioneMFCD000115574-HYDROXY-1,3-ISOBENZOFURANDIONE4-Hydroxy-isobenzofuran-1,3-dione3-Hydroxyphthalic anhydride treated .beta.-lactoglobulin from bovine wheyhydroxyphthalic anhydrideUNII-RT7FSX9YBD

Datenbank-Bezeichner

CAS: 37418-88-5
PubChem CID: 96580
DTXSID: DTXSID10190860
ChEMBL: CHEMBL2057864
UNII: RT7FSX9YBD
EC Number: 626-257-4
Nikkaji: J50.510B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 63,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 235

Physikochemische Eigenschaften

Schmelzpunkt: 199 · 199-202 °C (lit.)
Siedepunkt: 365.4 · 365.4±25.0 °C(Predicted)
Dichte: 1.624 · 1.624±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Acetonitrile (Slightly), DMSO (Slightly)
pka: 6.25 · 6.25±0.20(Predicted)
Aggregatzustand: Powder
Farbe: White to beige
BRN: 135783 · 135783
Stabilität: Hygroscopic
InChI: InChI=1S/C8H4O4/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3,9H
InChIKey: CCTOEAMRIIXGDJ-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C(O)=CC=C2)C(=O)O1
CAS Datenbank: 37418 · 37418-88-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

Sicherheitsdaten

F: 21
wgk: 3
hs_code: 29182900
RTECS-Nr.: TI3300000
risk_code: 36/37/38
Toxizität: mouse,LD50,intravenous,75mg/kg (75mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#08845,
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung3-Hydroxyphthalic anhydride: a valuable raw material for chemical industry and pharmaceutical research.Phthalic anhydride derivatives have been applied as plasticizers and heat-resistant polymers in the chemical industry. One of its derivatives is the 3-hydroxyphthalic anhydride (3-HPA), which exhibits a hydroxyl group substituent in position 3. 3-Hydroxyphthalic anhydride can be used as raw material for heat-resistant resins such as epoxy resins, polyesters, polyimides, etc., or as raw material for physiologically active substances such as medicines and pesticides. It has been shown that 3-HPA can serve as a raw material to obtain drugs with potential applications, such as anticancer, antimicrobial and in treating diabetes, herpes, and HIV[1].

Verwenden3-Hydroxyphthalic Anhydride is used to synthesize 3-Hydroxyphthalic Anhydride-modified human serum albumin whichhas high potency as a microbicide for prevention of the sexual transmission of HIV. It is also used as a reagent in organicsynthesis of other compounds including that of inhibitors of NF-κB derived from thalidomide.