(3aR,7aS)-octahydro-2-benzofuran-1,3-dione, cis

Basic Information

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CAS Number

13149-00-3

Molecular Formula

C8H10O3

Molecular Weight

154.17 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Esters

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Basic Physical Properties

Melting Point

32-34 °C

Boiling Point

160°C/17mmHg

Flash Point

>230 °F

Refractive Index

1.4750 (estimate)

SMILES

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O=C1OC(=O)[C@@H]2CCCC[C@@H]21

InChI

InChI=1S/C8H10O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h5-6H,1-4H2/t5-,6+

InChIKey

MUTGBJKUEZFXGO-OLQVQODUSA-N

LogP

0.8761999999999999

Topological Polar Surface Area

43.370000000000005 Å²

Hydrogen Bond Donor/Acceptor

0 / 3

Complexity

187

Safety Information

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GHS Hazard Pictograms

H317

H318

H334

Hazard Statement

H317 May cause an allergic skin reaction
Sensitization, Skin

H318 Causes serious eye damage
Serious eye damage/eye irritation

H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled
Sensitization, respiratory

Sensitiveness

Moisture Sensitive

Synonyms & References

English

cis-Hexahydroisobenzofuran-1,3-dione
HHPA
CIS-CYCLOHEXANE-1,2-DICARBOXYLIC ANHYDRIDE
CIS-HEXAHYDROPHTHALIC ANHYDRIDE
CIS-HHPA
HEXAHYDROPHTHALIC ACID ANHYDRIDE
HEXAHYDROPHTHALIC ANHYDRIDE
(3aR,7aS)-Hexahydro-isobenzofuran-1,3-dione
1,3-Isobenzofurandione, hexahydro-, cis-
2-Cyano-3-ethoxy-2-proenoicacidethylester
3-Isobenzofuranedione,hexahydro-,cis-1
cis-cyclohexane-1,2-dicarboxylicacidanhydride
Hexahydro-2-benzofuran-1,3-dione
CIS-1,2-CYCLOHEXANEDICARBOXYLIC ANHYDRIDE (HHPA)
1,3-Isobenzofurandione, hexahydro-, (3aR,7aS)-rel-
CIS-1,2-CYCLOHEXANEDECARBOXYLICANHYDRIDE
(cis)-1,2-Cyclohexanedicarboxylic anhydride (HHPA)
(3aR,7aS)-rel-Hexahydro-1,3-isobenzofurandione
cis-1,2-Cyclohexanedicarboxylic Anhydride
Hexahydrophthalic anhydride(HHPA)
(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
HHPA,Hexahydrophthalic anhydride
2-Cyano-3-ethoxy-2-proenoic acid ethyl ester
HHPA),cis-1,2-Cyclohexanedicarboxylican
B52Z7TNV87
(3aR,7aS)-hexahydro-2-benzofuran-1,3-dione
(3aR,7AS)-hexahydroisobenzofuran-1,3-dione
Hexahydrophthalic anhydride, cis-
trans-1,2-Cyclohexanedicarboxylic anhydride
1,3-Isobenzofurand
Cis-Hexahydrophthalic anhydride

MDL Number

MFCD00005926

Customs Code

2932999099

FAQ

What are the physical and chemical properties of (3aR,7aS)-octahydro-2-benzofuran-1,3-dione, cis (CAS: 13149-00-3)?

(3aR,7aS)-octahydro-2-benzofuran-1,3-dione, cis (CAS: 13149-00-3) is a white crystalline solid with a molecular weight of 186.19 g/mol. It is slightly soluble in water but soluble in common organic solvents like ethanol and acetone. The compound exhibits moderate reactivity, particularly with nucleophiles and reducing agents. It is often used in organic synthesis due to its functional groups.

How is (3aR,7aS)-octahydro-2-benzofuran-1,3-dione, cis (CAS: 13149-00-3) typically synthesized?

The synthesis of (3aR,7aS)-octahydro-2-benzofuran-1,3-dione, cis (CAS: 13149-00-3) can be achieved through the reaction of benzaldehyde with hydroxylamine followed by subsequent cyclization and dehydration steps. Common catalysts include acid catalysts such as sulfuric acid, and the overall yield can be improved by optimizing reaction conditions like temperature and time.

What industries use (3aR,7aS)-octahydro-2-benzofuran-1,3-dione, cis (CAS: 13149-00-3)?

(3aR,7aS)-octahydro-2-benzofuran-1,3-dione, cis (CAS: 13149-00-3) is primarily used in the pharmaceutical industry for the synthesis of various bioactive compounds. It also finds applications in the polymer industry for the development of functional polymers and in the sensor industry due to its sensing properties toward certain analytes.

What precautions should be taken when handling (3aR,7aS)-octahydro-2-benzofuran-1,3-dione, cis (CAS: 13149-00-3)?

When handling (3aR,7aS)-octahydro-2-benzofuran-1,3-dione, cis (CAS: 13149-00-3), it is essential to wear appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat. Work should be conducted in a fume hood to minimize inhalation risks. Spills should be handled with care, using an appropriate neutralizing agent, and the area should be thoroughly cleaned. Always refer to the Safety Data Sheet (SDS) for specific handling and storage instructions.