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13670-99-0 molecular structure
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1-(2,6-difluorophenyl)ethan-1-one

ChemBase ID: 8597
Molecular Formular: C8H6F2O
Molecular Mass: 156.1294464
Monoisotopic Mass: 156.03867125
SMILES and InChIs

SMILES:
c1ccc(c(c1F)C(=O)C)F
Canonical SMILES:
CC(=O)c1c(F)cccc1F
InChI:
InChI=1S/C8H6F2O/c1-5(11)8-6(9)3-2-4-7(8)10/h2-4H,1H3
InChIKey:
VGIIILXIQLXVLC-UHFFFAOYSA-N

Cite this record

CBID:8597 http://www.chembase.cn/molecule-8597.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,6-difluorophenyl)ethan-1-one
IUPAC Traditional name
1-(2,6-difluorophenyl)ethanone
Synonyms
1-(2,6-Difluorophenyl)ethan-1-one
1-(2,6-Difluorophenyl)-1-oxoethane
2',6'-Difluoroacetophenone 98%
2',6'-Difluoroacetophenone
2′,6′-Difluoroacetophenone
2',6'-Difluoroacetophenone
1-(2,6-Difluorophenyl)ethanone
1-(2,6-difluorophenyl)ethan-1-one
2′,6′-二氟苯乙酮
2',6'-二氟苯乙酮
CAS Number
13670-99-0
EC Number
237-151-9
MDL Number
MFCD00000328
MFCD00134430
Beilstein Number
2046068
PubChem SID
160971904
24853937
PubChem CID
83643

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.498854  H Acceptors
H Donor LogD (pH = 5.5) 1.8162972 
LogD (pH = 7.4) 1.8162972  Log P 1.8162972 
Molar Refractivity 36.8936 cm3 Polarizability 13.513512 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
29 - 31°C expand Show data source
Boiling Point
76-79 °C/15 mmHg(lit.) expand Show data source
76-79°C/15mm expand Show data source
76-79°C/15mm expand Show data source
Flash Point
170.6 °F expand Show data source
76°C expand Show data source
76°C(168°F) expand Show data source
77 °C expand Show data source
Density
1.195 expand Show data source
1.197 expand Show data source
1.197 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.48 expand Show data source
1.4800 expand Show data source
1.4810 expand Show data source
n20/D 1.48(lit.) expand Show data source
Hydrophobicity(logP)
1.069 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
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
26-36/37/39 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
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
H315-H319-H335-H227 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280G-P305+P351+P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Linear Formula
F2C6H3COCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 232890 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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