(1α,2α,3β,6β)-1,2,3,6-Tetrahydro-3,6-methanophthalsureanhydrid

Himic anhydride

HCID 637794

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Grundinformationen

CAS: 2746-19-2
Standard-SMILES: O=C1OC(=O)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1
InChIKey: KNDQHSIWLOJIGP-RNGGSSJXSA-N
Summenformel: C9H8O3
Durchschnittliche Molmasse: 164,16 g/mol
Monoisotopische Masse: 164,04734411

Namen und Bezeichner

Bevorzugter Name: Himic anhydride
IUPAC: (1R,2R,6S,7S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
Lokaler Name: (1α,2α,3β,6β)-1,2,3,6-Tetrahydro-3,6-methanophthalsureanhydrid
Englischer Name: cis-5-Norbornene-exo-2,3-dicarboxylic anhydride
Summenformel: C9H8O3
Molmasse: 164.16

Namen und Synonyme

2746-19-2Himic anhydrideN1KQO6559B4,7-Methanoisobenzofuran-1,3-dione, 3a,4,7,7a-tetrahydro-, (3aR,4R,7S,7aS)-rel-exo-3,6-Methylene-1,2,3,6-tetrahydrophthalic anhydrideDTXSID70883721NSC-110659RefChem:788377DTXCID101023218(1alpha,2alpha,3beta,6beta)-1,2,3,6-tetrahydro-3,6-methanophthalic anhydride220-384-5(3aR,4R,7S,7aS)-rel-3a,4,7,7a-Tetrahydro-4,7-methanoisobenzofuran-1,3-dione

Weitere Namen anzeigen

EXO-NA(3aR,7aS)-3a,4,7,7a-tetrahydro-4,7-Methanoisobenzofuran-1,3-dione5-norbornene-2-exo-3-exo-dicarboxylic anhydride(1α,2α,3β,6{f1b})-1,2,3,6-tetrahydro-3,6-methanophthalicanhydride(3at,7at)-3a,4,7,7a-tetrahydro-4r,7c-methano-isobenzofuran-1,3-dione(3aR,4R,7S,7aS)-3a,4,7,7a-tetrahydro-4,7-Methanoisobenzofurn-1,3-dioneNsc110659cis-himic anhydrideNadic Anhydride (NA)

cis-5-Norbornene-exo-2,3-dicarboxylic anhydridecis-Norbornene-exo-2,3-dicarboxylic Anhydride(1S,2S,6R,7R)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione4,7-Methanoisobenzofuran-1,3-dione, 3a,4,7,7a-tetrahydro-,(3aR,4R,7S,7aS)-rel-MFCD00630580(3aR,4R,7S,7AS)-3a,4,7,7a-tetrahydro-4,7-methanoisobenzofuran-1,3-dioneexo-5-Norbornene-2,3-dicarboxylic anhydrideendicanhydride

Datenbank-Bezeichner

CAS: 2746-19-2
PubChem CID: 637794
DTXSID: DTXSID70883721
UNII: N1KQO6559B
EC Number: 220-384-5
Nikkaji: J299.208F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 43,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 277

Experimentelle und physikochemische Eigenschaften

Physical DescriptionSolid; [Aldrich MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 140 · 140-145 °C(lit.)
Siedepunkt: 331.1 · 331.1±42.0 °C(Predicted)
Dichte: 1.405 · 1.405±0.06 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
Löslichkeit: Chloroform
Aggregatzustand: Solid
Farbe: White to Off-White
InChI: InChI=1/C9H8O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h1-2,4-7H,3H2/t4-,5+,6+,7-
InChIKey: KNDQHSIWLOJIGP-RNGGSSJXSA-N
SMILES: C1(=O)[C@]2([H])[C@@]([H])([C@]3([H])C[C@@]2([H])C=C3)C(=O)O1 |&1:2,4,6,9,r|
LogP: -0.102 · -0.102 (est)
CAS Datenbank: 2746 · 2746-19-2
EPA chemische Informationen: 4 · 4,7-Methanoisobenzofuran-1,3-dione, 3a,4,7,7a-tetrahydro-, (3aR,4R,7S,7aS)-rel- (2746-19-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Danger

H317: May cause an allergic skin reaction [Warning Sensitization, Skin]；H318: Causes serious eye damage [Danger Serious eye damage/eye irritation]；H334: May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]

P233, P260, P261, P264+P265, P271, P272, 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

Gefahrenhinweise

Regulatory InformationHazard Traits - Respiratory Toxicity；Authoritative List - EC Annex VI Resp. Sens. - Cat. 1；Report - if used as a fragrance or flavor ingredient

Hazards SummaryOccupational asthma reported in workers manufacturing flame retardants; [Malo] An irritant that may cause serious eye injury; May cause sensitization by skin contact and inhalation; [Aldrich MSDS] See ACID ANHYDRIDES.

Hazard Classes and Categories · 3 Einträge

Skin Sens. 1 (100%)；Eye Dam. 1 (100%)；Resp. Sens. 1 (100%)

Eye damage - category 1；Respiratory sensitisation - category 1；Skin sensitisation - category 1

Eye Dam. 1；Resp. Sens. 1；Skin Sens. 1

Toxikologische Informationen

Adverse EffectsAsthma - Reversible bronchoconstriction (narrowing of bronchioles) initiated by the inhalation of irritating or allergenic agents.

Regulatorische Informationen

Regulatory InformationHazard Traits - Respiratory Toxicity；Authoritative List - EC Annex VI Resp. Sens. - Cat. 1；Report - if used as a fragrance or flavor ingredient