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540738-37-2 molecular structure
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1-(2,2,3,3-tetrafluoro-2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one

ChemBase ID: 94554
Molecular Formular: C10H6F4O3
Molecular Mass: 250.1464528
Monoisotopic Mass: 250.02530693
SMILES and InChIs

SMILES:
O1c2ccc(cc2OC(C1(F)F)(F)F)C(=O)C
Canonical SMILES:
CC(=O)c1ccc2c(c1)OC(C(O2)(F)F)(F)F
InChI:
InChI=1S/C10H6F4O3/c1-5(15)6-2-3-7-8(4-6)17-10(13,14)9(11,12)16-7/h2-4H,1H3
InChIKey:
XCSRDHYEONHVMI-UHFFFAOYSA-N

Cite this record

CBID:94554 http://www.chembase.cn/molecule-94554.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,2,3,3-tetrafluoro-2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one
IUPAC Traditional name
1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethanone
Synonyms
(2,3-Dihydro-2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethan-1-one
(2,2,3,3-Tetrafluoro-1,4-benzodioxan-1-yl)ethan-1-one
6-Acetyl-2,2,3,3-tetrafluoro-1,4-benzodioxane
(2,3-Dihydro-2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethan-1-one 98%
CAS Number
540738-37-2
MDL Number
MFCD08275274
PubChem SID
162081208
PubChem CID
22496543

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
PC1967 external link Add to cart Please log in.
Data Source Data ID
PubChem 22496543 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.039997  H Acceptors
H Donor LogD (pH = 5.5) 2.7403033 
LogD (pH = 7.4) 2.7403033  Log P 2.7403033 
Molar Refractivity 48.5484 cm3 Polarizability 17.871334 Å3
Polar Surface Area 35.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
97-99°C/10.5mm expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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