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14166-21-3 molecular structure
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(3aS,7aS)-octahydro-2-benzofuran-1,3-dione

ChemBase ID: 149017
Molecular Formular: C8H10O3
Molecular Mass: 154.1632
Monoisotopic Mass: 154.06299418
SMILES and InChIs

SMILES:
C1CC[C@H]2[C@H](C1)C(=O)OC2=O
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-/m0/s1
InChIKey:
MUTGBJKUEZFXGO-WDSKDSINSA-N

Cite this record

CBID:149017 http://www.chembase.cn/molecule-149017.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3aS,7aS)-octahydro-2-benzofuran-1,3-dione
IUPAC Traditional name
(3aS,7aS)-hexahydro-2-benzofuran-1,3-dione
Synonyms
trans-Hexahydrophthalic anhydride
trans-1,2-Cyclohexanedicarboxylic anhydride
反-六氢邻苯二甲酸酐
反-1,2-环己二甲酸酐
CAS Number
14166-21-3
EC Number
238-009-9
MDL Number
MFCD00064345
PubChem SID
162243186
24848900
PubChem CID
12261141

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
148296 external link Add to cart Please log in.
Data Source Data ID
PubChem 12261141 external link

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
145-147 °C(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
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
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
GHS Precautionary statements
P261-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
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C8H10O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 148296 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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