cis-Cyclohexan-1,2-dicarbonsureanhydrid

Hexahydrophthalic anhydride, cis-

HCID 641660CAS 13149-00-3

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Grundinformationen

Standard-SMILES: O=C1OC(=O)[C@@H]2CCCC[C@H]12
InChIKey: MUTGBJKUEZFXGO-OLQVQODUSA-N
Summenformel: C8H10O3
Durchschnittliche Molmasse: 154,16 g/mol
Monoisotopische Masse: 154,06299418

Namen und Bezeichner

Bevorzugter Name: Hexahydrophthalic anhydride, cis-
IUPAC: (3aS,7aR)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
Lokaler Name: cis-Cyclohexan-1,2-dicarbonsureanhydrid
Englischer Name: CIS-1,2-CYCLOHEXANEDICARBOXYLIC ANHYDRIDE
Summenformel: C8H10O3
Molmasse: 154.16

Namen und Synonyme

13149-00-3cis-1,2-Cyclohexanedicarboxylic anhydridecis-Hexahydrophthalic anhydride1,3-Isobenzofurandione, hexahydro-, (3aR,7aS)-rel-Hexahydrophthalic anhydride, cis-cis-Cyclohexane-1,2-dicarboxylic anhydrideB52Z7TNV871,3-Isobenzofurandione, hexahydro-, cis-EINECS 236-086-3AI3-059841,2-Cyclohexanedicarboxylic anhydride, cis-cyclohexanedicarboxylic anhydride

Weitere Namen anzeigen

HHPACIS-HHPAPerospirone Impurity 6Paracetamol Impurity 36Hexahydro-2-benzofuran-1,3-dioneHEXAHYDROPHTHALIC ACID ANHYDRIDEHHPA,Hexahydrophthalic anhydride

DTXSID001026621NSC-8622cis-1,2-cyclohexanecarboxylic acid anhydrideRefChem:786173DTXCID4015107671,3Isobenzofurandione, hexahydro, cis236-086-3cis-Hexahydroisobenzofuran-1,3-dione

Datenbank-Bezeichner

CAS: 13149-00-3
PubChem CID: 641660
DTXSID: DTXSID001026621
UNII: B52Z7TNV87
EC Number: 236-086-3
Nikkaji: J147.581I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 43,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 187

Experimentelle und physikochemische Eigenschaften

PolymersPlastics & Rubber -> Acid Anhydrides, Cyclic

SpringerMaterials PropertiesChemical shift

Physical DescriptionWhite to pale yellow crystalline solid; mp = 31-36 deg C; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 32 · 32-34 °C(lit.)
Siedepunkt: 158 °C17 · 158 °C17 mm Hg(lit.)
Dichte: 1.23 · 1.23
Brechungsindex: 1.475 · 1.4750 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Crystalline Low Melting Solid
Farbe: White to almost white
BRN: 83214 · 83214
Stabilität: Moisture Sensitive
CAS Datenbank: 13149 · 13149-00-3(CAS DataBase Reference)

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, 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, 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 · 4 Einträge

Chemical: 1,3-Isobenzofurandione, hexahydro-, (3aR,7aS)-rel-

Hazard Traits - Respiratory Toxicity

Substance: cis-cyclohexane-1,2-dicarboxylic anhydride

1,3-Isobenzofurandione, hexahydro-, (3aR,7aS)-rel-: 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.

Other Safety InformationIMAP assessments - Hexahydrophthalic anhydride: Human health tier II assessment

Hazards SummaryA severe eye irritant that may cause serious injury; May cause skin and respiratory sensitization; [Alfa Aesar MSDS] See ACID ANHYDRIDES.

Hazard Classes and Categories · 4 Einträge

Skin Sens. 1 (100%)

Eye damage - category 1

Serious eye damage/eye irritation - Category 1

Eye Dam. 1

Sicherheit und Schutzausrüstung

Threshold Limit Values (TLV)0.005 [mg/m3] ,inhalable fraction and vapor

Toxikologische Informationen

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

Sicherheitsdaten

F: 10-21
wgk: 1
hs_code: 29420000
risk_code: 41-42/43
hazard_code: Xn
safety_code: 23-24-26-37/39

Chemie und Industrie

Anwendungen

Verwenden(3aR,7aS)-rel-Hexahydro-1,3-isobenzofurandione is a reagent used in the synthesis of Pregabalin (P704800), a GABA analogue used as an anticonvulsant. Also used to prepare P2X7 receptor antagonists.