CAS 5426-09-5|CAS 6118-51-0|4,10-dioxatricyclo[5.2.1.0^{2,6}]dec-8-ene-3,5-dione|4,10-dioxatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione|4,10-dioxatricyclo[5.2.1.0^{2,6}]dec-8-ene-3,5-dione|4,10-dioxatr...

Molecular Formula

C₈H₆O₄

Molecular Mass

166.13084

Exact Mass

166.02660867

InChI

InChI=1S/C8H6O4/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h1-6H

InChIKey

QQYNRBAAQFZCLF-UHFFFAOYSA-N

Canonic Smiles

O=C1OC(=O)C2C1C1C=CC2O1

Isomeric Smiles

O1C(=O)C2C(C1=O)C1OC2C=C1

JChem

Acid pKa

18.15247

H Acceptors

H Donor

LogD (pH = 5.5)

0.13038106

LogD (pH = 7.4)

0.13038106

Log P

-0.10295227

Molar Refractivity

37.2099

Polarizability

14.710263

Polar Surface Area

52.6

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

98484

IUPAC Traditional name

4,10-dioxatricyclo[5.2.1.0^{2,6}]dec-8-ene-3,5-dione 4,10-dioxatricyclo[5.2.1.0²,⁶]dec-8-ene-3,5-dione

Synonyms

4,10-dioxatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dioneexo-7-Oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic anhydrideexo-3,6-Epoxy-1,2,3,6-tetrahydrophthalic anhydrideexo-7-氧杂二环[2.2.1]庚基-5-烯-2,3-二羧酸酐

IUPAC name

4,10-dioxatricyclo[5.2.1.0^{2,6}]dec-8-ene-3,5-dione 4,10-dioxatricyclo[5.2.1.0²,⁶]dec-8-ene-3,5-dione

Beilstein Number

10355

PubChem SID

162071090

Safety Information

Safety Statements

26-37

RTECS

KC9650000

European Hazard Symbols

Irritant (Xi)

Risk Statements

36/37/38

Storage Warning

Moisture Sensitive

TSCA Listed

是

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

GHS Hazard statements

H315-H319-H335

GHS Precautionary statements

P261-P305+P351+P338-P302+P352-P321-P405-P501A

Physical Property

Melting Point

118-119°C

Product Information

Purity

98+%

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From Data Sources

• For a review of cycloreversion reactions in organic synthesis, see: Synthesis, 121 (1985).

• Intermediate in a useful synthesis of 4,4-dialkyl-2-butenolides, based on reaction with two moles of Grignard reagent, followed by cycloreversion (elimination of furan) to release the double bond: J. Org. Chem., 47, 3953 (1982); Tetrahedron Lett., 24,1929 (1983):

Academic Data

PubChem

98484

IUPAC Traditional name

4,10-dioxatricyclo[5.2.1.0^{2,6}]dec-8-ene-3,5-dione 4,10-dioxatricyclo[5.2.1.0²,⁶]dec-8-ene-3,5-dione

Synonyms

IUPAC name

4,10-dioxatricyclo[5.2.1.0^{2,6}]dec-8-ene-3,5-dione 4,10-dioxatricyclo[5.2.1.0²,⁶]dec-8-ene-3,5-dione

Beilstein Number

10355

PubChem SID

162071090

Safety Information

Safety Statements

26-37

RTECS

KC9650000

European Hazard Symbols

Irritant (Xi)

Risk Statements

36/37/38

Storage Warning

Moisture Sensitive

TSCA Listed

是

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

GHS Hazard statements

H315-H319-H335

GHS Precautionary statements

P261-P305+P351+P338-P302+P352-P321-P405-P501A

Physical Property

Melting Point

118-119°C

Product Information

Purity

98+%

From Data Sources

• For a review of cycloreversion reactions in organic synthesis, see: Synthesis, 121 (1985).

Molecule

ID:83974