3,4,5,6-Tetrahydrophthalsaeureanhydrid

3,4,5,6-Tetrahydrophthalic anhydride

HCID 12475CAS 2426-02-0

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Grundinformationen

Standard-SMILES: O=C1OC(=O)C2=C1CCCC2
InChIKey: HMMBJOWWRLZEMI-UHFFFAOYSA-N
Summenformel: C8H8O3
Durchschnittliche Molmasse: 152,15 g/mol
Monoisotopische Masse: 152,04734412

Überblick

RN given refers to cpd with locants as specified

Namen und Bezeichner

Bevorzugter Name: 3,4,5,6-Tetrahydrophthalic anhydride
IUPAC: 4,5,6,7-tetrahydro-2-benzofuran-1,3-dione
Lokaler Name: 3,4,5,6-Tetrahydrophthalsaeureanhydrid
Englischer Name: 3,4,5,6-Tetrahydrophthalic anhydride
Summenformel: C8H8O3
Molmasse: 152.15

Namen und Synonyme

3,4,5,6-Tetrahydrophthalic anhydride2426-02-01,3-Isobenzofurandione, 4,5,6,7-tetrahydro-3,4,5,6-Tetrahydrophthalic acid anhydride01D3M89A2WNSC-11211NSC-61333DTXSID9075298RefChem:485678DTXCID8037043219-374-34,5,6,7-tetrahydroisobenzofuran-1,3-dione

Weitere Namen anzeigen

TMMA1-CYCLOHEXENE-1,2-DICARBOXYLIC ANHYDRIDE3,4,5,6-TETRAHYDROPHTHALIC ANHYDRIDE, 95 %3,4,5,6-THPATIMTEC-BB SBB0076963,4,5,6-Tetrahydroph3,4,5,6-TetrahydrophthaLTetrahydrophthalic acid anhydride4,5,6-Tetrahydrophthalic anhydride1-CYCLOHEXENEDICARBOXYLIC ANHYDRIDE

4,5,6,7-Tetrahydro-2-benzofuran-1,3-dioneCyclohexene-1,2-dicarboxylic anhydrideMFCD000059171,3,4,5,6,7-hexahydro-2-benzofuran-1,3-dione4,5,6,7-Tetrahydro-isobenzofuran-1,3-dione1, 4,5,6,7-tetrahydro-UNII-01D3M89A2Wdelta-TPA

Datenbank-Bezeichner

CAS: 2426-02-0
PubChem CID: 12475
DTXSID: DTXSID9075298
UNII: 01D3M89A2W
EC Number: 219-374-3
Nikkaji: J76.414K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 43,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 237

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

Physikochemische Eigenschaften

Schmelzpunkt: 69 · 69-73 °C(lit.)
Siedepunkt: 234.6 °C · 234.6°C (rough estimate)
Dichte: 1.2 · 1.2000
Brechungsindex: 1.4447 · 1.4447 (estimate)
storage temp.: 2 · 2-8°C
Löslichkeit: Chloroform (Sparingly, Sonicated), DMSO (Sparingly)
Aggregatzustand: Crystalline Powder
Farbe: White to cream
Wasserlöslichkeit: REACTS
BRN: 136335 · 136335
Stabilität: Moisture Sensitive
InChI: 1S/C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H2
InChIKey: HMMBJOWWRLZEMI-UHFFFAOYSA-N
SMILES: O=C1OC(=O)C2=C1CCCC2
CAS Datenbank: 2426 · 2426-02-0(CAS DataBase Reference)
NIST chemische Informationen: 1 · 1-Cyclohexene-1,2-dicarboxylic anhydride(2426-02-0)
EPA chemische Informationen: 1 · 1,3-Isobenzofurandione, 4,5,6,7-tetrahydro- (2426-02-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Danger

H317: May cause an allergic skin reaction [Warning Sensitization, Skin]

P233, P260, P261, P264+P265, P271, P272, P273, P280, P284, P302+P352, P304+P340, P305+P354+P338, P317, P321, P333+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)

Danger

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P233, P260, P261, P264+P265, P271, P272, P273, P280, P284, P302+P352, P304+P340, P305+P354+P338, P317, P321, P333+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)

Gefahrenhinweise

Regulatory Information · 3 Einträge

Hazard Traits - Respiratory Toxicity

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Tetrahydrophthalic anhydride: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and Categories · 3 Einträge

Skin Sens. 1 (100%)

Eye damage - category 1

Eye Dam. 1

Sicherheitsdaten

F: 10-21
wgk: 3
tsca: TSCA listed
ridadr: 2698
hs_code: 29173990
risk_code: 36/37/38-52/53-42/43-41
hazard_code: Xi,Xn
safety_code: 26-36-61-37/39-24-22
hazard_class: 8
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Aquatic Chronic 3Eye Dam. 1Resp. Sens. 1Skin Sens. 1

Chemie und Industrie

Verwendung und Herstellung

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

General Manufacturing Information1,3-Isobenzofurandione, 4,5,6,7-tetrahydro-: ACTIVE

Anwendungen

Verwenden3,4,5,6-Tetrahydrophthalic Anhydride is useful in the synthesis and biological evaluation of 6-hydroxypyridazinone benzisoxazoles as an atypical antipsychotics.