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2426-02-0 molecular structure
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1,3,4,5,6,7-hexahydro-2-benzofuran-1,3-dione

ChemBase ID: 122523
Molecular Formular: C8H8O3
Molecular Mass: 152.14732
Monoisotopic Mass: 152.04734412
SMILES and InChIs

SMILES:
O1C(=O)C2=C(C1=O)CCCC2
Canonical SMILES:
O=C1OC(=O)C2=C1CCCC2
InChI:
InChI=1S/C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H2
InChIKey:
HMMBJOWWRLZEMI-UHFFFAOYSA-N

Cite this record

CBID:122523 http://www.chembase.cn/molecule-122523.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3,4,5,6,7-hexahydro-2-benzofuran-1,3-dione
IUPAC Traditional name
4,5,6,7-tetrahydro-2-benzofuran-1,3-dione
Synonyms
Cyclohexene-1,2-dicarboxylic anhydride
3,4,5,6-Tetrahydrophthalic anhydride
4,5,6,7-tetrahydroisobenzofuran-1,3-dione
1,2-环己烯二羧酸酐
3,4,5,6-四氢邻苯二甲酸酐
CAS Number
2426-02-0
EC Number
219-374-3
MDL Number
MFCD00005917
Beilstein Number
136335
PubChem SID
162216876
24899964
PubChem CID
12475

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7764368  LogD (pH = 7.4) 1.7764368 
Log P 1.7764368  Molar Refractivity 37.5156 cm3
Polarizability 14.658144 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
69-73 °C expand Show data source
69-73 °C(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
41-42/43-52/53 expand Show data source
Safety Statements
22-24-26-37/39-61 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H317-H318-H334-H412 expand Show data source
GHS Precautionary statements
P261-P273-P280-P305 + P351 + P338-P342 + P311 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥95% expand Show data source
≥95.0% (GC) expand Show data source
95% expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C8H8O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - T14001 external link
Packaging
10, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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