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579-39-5 molecular structure
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bis(4-fluorophenyl)ethane-1,2-dione

ChemBase ID: 94896
Molecular Formular: C14H8F2O2
Molecular Mass: 246.2089264
Monoisotopic Mass: 246.04923594
SMILES and InChIs

SMILES:
O=C(c1ccc(cc1)F)C(=O)c1ccc(cc1)F
Canonical SMILES:
O=C(C(=O)c1ccc(cc1)F)c1ccc(cc1)F
InChI:
InChI=1S/C14H8F2O2/c15-11-5-1-9(2-6-11)13(17)14(18)10-3-7-12(16)8-4-10/h1-8H
InChIKey:
BRKULQOUSCHDGS-UHFFFAOYSA-N

Cite this record

CBID:94896 http://www.chembase.cn/molecule-94896.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(4-fluorophenyl)ethane-1,2-dione
IUPAC Traditional name
bis(4-fluorophenyl)ethane-1,2-dione
Synonyms
4,4'-Difluorobenzil 97%
4,4′-Difluorobenzil
4,4'-Difluorodibenzoyl
4,4'-Difluorobenzil
4,4'-二氟苯偶酰
CAS Number
579-39-5
MDL Number
MFCD00134541
Beilstein Number
1971736
PubChem SID
24863805
162081550
PubChem CID
123072

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 123072 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5301304  LogD (pH = 7.4) 3.5301304 
Log P 3.5301304  Molar Refractivity 62.5056 cm3
Polarizability 23.084173 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
120-122 °C(lit.) expand Show data source
120-122°C expand Show data source
120-122°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Gene Information
human ... ACHE(43), BCHE(590), CES1(1066) expand Show data source
Purity
98% expand Show data source
99% expand Show data source
Linear Formula
FC6H4COCOC6H4F expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 381322 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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