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25650-13-9 molecular structure
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(2E)-1,4-bis(4-fluorophenyl)but-2-ene-1,4-dione

ChemBase ID: 302019
Molecular Formular: C16H10F2O2
Molecular Mass: 272.2462064
Monoisotopic Mass: 272.064886
SMILES and InChIs

SMILES:
c1cc(ccc1C(=O)/C=C/C(=O)c1ccc(cc1)F)F
Canonical SMILES:
O=C(c1ccc(cc1)F)/C=C/C(=O)c1ccc(cc1)F
InChI:
InChI=1S/C16H10F2O2/c17-13-5-1-11(2-6-13)15(19)9-10-16(20)12-3-7-14(18)8-4-12/h1-10H/b10-9+
InChIKey:
OXUZAAMYHTYRBZ-MDZDMXLPSA-N

Cite this record

CBID:302019 http://www.chembase.cn/molecule-302019.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-1,4-bis(4-fluorophenyl)but-2-ene-1,4-dione
IUPAC Traditional name
(2E)-1,4-bis(4-fluorophenyl)but-2-ene-1,4-dione
Synonyms
trans-1,2-Bis(4-fluorobenzoyl)ethylene
反-1,2-双(4-氟苄氧基)乙烯
CAS Number
25650-13-9
MDL Number
MFCD00051604
Beilstein Number
1979161

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Alfa Aesar L06193 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.151258  H Acceptors
H Donor LogD (pH = 5.5) 3.7529676 
LogD (pH = 7.4) 3.7529671  Log P 3.7529676 
Molar Refractivity 72.674 cm3 Polarizability 26.499979 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
161-163°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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