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136593-45-8 molecular structure
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1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)ethan-1-one

ChemBase ID: 94547
Molecular Formular: C9H6F2O3
Molecular Mass: 200.1389464
Monoisotopic Mass: 200.02850049
SMILES and InChIs

SMILES:
O1c2ccc(cc2OC1(F)F)C(=O)C
Canonical SMILES:
CC(=O)c1ccc2c(c1)OC(O2)(F)F
InChI:
InChI=1S/C9H6F2O3/c1-5(12)6-2-3-7-8(4-6)14-9(10,11)13-7/h2-4H,1H3
InChIKey:
BGHPIIBSWJDRLQ-UHFFFAOYSA-N

Cite this record

CBID:94547 http://www.chembase.cn/molecule-94547.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)ethan-1-one
IUPAC Traditional name
1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanone
Synonyms
5-Acetyl-2,2-difluoro-1,3-benzodioxole 98%
CAS Number
136593-45-8
MDL Number
MFCD07777109
PubChem SID
162081201
PubChem CID
26985218

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 26985218 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.012817  H Acceptors
H Donor LogD (pH = 5.5) 2.5468712 
LogD (pH = 7.4) 2.5468712  Log P 2.5468712 
Molar Refractivity 40.2976 cm3 Polarizability 16.211586 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/7.5mm 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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