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13149-00-3 molecular structure
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(3aR,7aS)-octahydro-2-benzofuran-1,3-dione

ChemBase ID: 108792
Molecular Formular: C8H10O3
Molecular Mass: 154.1632
Monoisotopic Mass: 154.06299418
SMILES and InChIs

SMILES:
O=C1OC(=O)[C@@H]2CCCC[C@H]12
Canonical SMILES:
O=C1OC(=O)[C@@H]2[C@H]1CCCC2
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

Cite this record

CBID:108792 http://www.chembase.cn/molecule-108792.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3aR,7aS)-octahydro-2-benzofuran-1,3-dione
IUPAC Traditional name
(3aR,7aS)-hexahydro-2-benzofuran-1,3-dione
Synonyms
HEXAHYDROPHTHALIC ANHYDRIDE, PRACT
(3aR,7aS)-hexahydroisobenzofuran-1,3-dione
Hexahydrophthalic anhydride
1,2-Cyclohexanedicarboxylic anhydride, predominantly cis
cis-Hexahydrophthalic anhydride
cis-1,2-Cyclohexanedicarboxylic anhydride
Cyclohexane-1,2-dicarboxylic anhydride
Hexahydrophthalic anhydride
cis-Hexahydroisobenzofuran-1,3-dione
六氢邻苯二甲酸酐
1,2-环己二甲酸酐(主要为顺式异构体)
顺-环己烷-1,2-二羧酸酐
环己烷-1,2-二羧酸酐
六氢化邻苯二甲酸酐
CAS Number
13149-00-3
85-42-7
EC Number
236-086-3
201-604-9
MDL Number
MFCD00005926
Beilstein Number
83214
PubChem SID
24847568
24874503
162089225
PubChem CID
641660

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.247073  LogD (pH = 7.4) 1.247073 
Log P 1.247073  Molar Refractivity 36.8804 cm3
Polarizability 14.908308 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
30-32 °C expand Show data source
31-36°C expand Show data source
32-34 °C(lit.) expand Show data source
Boiling Point
158 °C/17 mmHg(lit.) expand Show data source
296°C expand Show data source
Flash Point
151°C(303°F) expand Show data source
Density
1.23 expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
X expand Show data source
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 expand Show data source
Safety Statements
23-24-26-37/39 expand Show data source
TSCA Listed
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 expand Show data source
H334-H317-H318 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338-P342 + P311 expand Show data source
P285-P261-P305+P351+P338-P302+P352-P321-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
≥95.0% (NT) expand Show data source
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C8H10O3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05208724 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 123463 external link
Packaging
100, 500 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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