3a,4,7,7a-Tetrahydro-4,7-epoxyisobenzofuran-1,3-dione

HCID 98484CAS 5426-09-5
Substructure searchFind similar structures

Basic information

Standard SMILES
O=C1OC(=O)C2C3C=CC(O3)C12
InChIKey
QQYNRBAAQFZCLF-UHFFFAOYSA-N
Molecular formula
C8H6O4
Average molar mass
166.13 g/mol
Monoisotopic mass
166.02660867

Overview

structure

Names & identifiers

Preferred name
3a,4,7,7a-Tetrahydro-4,7-epoxyisobenzofuran-1,3-dione
IUPAC
4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
English name
exo-3,6-Epoxy-1,2,3,6-tetrahydrophthalic anhydride
Molecular formula
C8H6O4
Molecular weight
166.13

Names & synonyms

5426-09-53a,4,7,7a-Tetrahydro-4,7-epoxyisobenzofuran-1,3-dione3,6-Epoxy-1,2,3,6-tetrahydrophthalic anhydride4,7-Epoxyisobenzofuran-1,3-dione, 3a,4,7,7a-tetrahydro-DTXSID408635357-Oxabicyclo(2.2.1)-5-heptene-2,3-dicarboxylic anhydride7-Oxabicyclo[2.2.1]-5-heptene-2,3-dicarboxylic AnhydrideETPA-exoRefChem:5469637-OHDDTXCID50812135226-570-2
Show more names
5,6-DEHYDRONORCANTHARIDINexo-3,6-Epoxy-1,2,3,6-tetrahydrophthalic anhydrideendo-3,6-Epoxy-1,2,3,6-tetrahydrophthalic anhydride,98%EXO-7-OXABICYCLO[2.2.1]HEPTENE-2,3-DICARBOXYLIC ANHYDRIDEEXO-7-OXABICYCLO[2.2.1]HEPT-5-ENE-2,3-DICARBOXYLIC ANHYDRIDE4,7-Epoxyisobenzofuran-1,3-dione, 3a,4,7,7a-tetrahydro-, (3aR,4R,7S,7aS)-rel-
4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione6766-44-57-Oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic anhydride4,10-Dioxatricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dioneMFCD00077442CHEMBL2738834,10-Dioxatri cyclo[5.2. 1.02.6]dec-8-ene-3,5-dioneNSC 14002

Database identifiers

CAS
5426-09-5、6118-51-0、6766-44-5
PubChem CID
98484
DTXSID
DTXSID40863535
ChEMBL
CHEMBL273883
EC Number
226-570-2
Nikkaji
J208.498H

Properties

Computed structural properties

XLogP
-0.5
Topological polar surface area
52.6 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
0
Heavy atoms
12

Physicochemical properties

Melting point
118 °C · 118 °C (dec.)(lit.)
Boiling point
372 · 372.0±42.0 °C(Predicted)
Density
1.54 · 1.540±0.06 g/cm3(Predicted)
Hazard Codes
Xi
Risk Statements
36 · 36/37/38
Safety Statements
26 · 26-37/39

Safety & regulation

Safety data

F
10-21
wgk
3
rtecs
KC9650000
risk_code
36/37/38
hazard_code
Xi
safety_code
26-37/39

Chemistry & industry

Uses & manufacturing

General Manufacturing Information4,7-Epoxyisobenzofuran-1,3-dione, 3a,4,7,7a-tetrahydro-: INACTIVE

Suppliers50 total

南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

Related reactions

18 records
New reaction record

Linked notes

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