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85013-98-5 molecular structure
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1-[4-(trifluoromethoxy)phenyl]ethan-1-one

ChemBase ID: 9878
Molecular Formular: C9H7F3O2
Molecular Mass: 204.1458896
Monoisotopic Mass: 204.03981412
SMILES and InChIs

SMILES:
c1c(ccc(c1)C(=O)C)OC(F)(F)F
Canonical SMILES:
CC(=O)c1ccc(cc1)OC(F)(F)F
InChI:
InChI=1S/C9H7F3O2/c1-6(13)7-2-4-8(5-3-7)14-9(10,11)12/h2-5H,1H3
InChIKey:
MOEXTBIPPMLEFX-UHFFFAOYSA-N

Cite this record

CBID:9878 http://www.chembase.cn/molecule-9878.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(trifluoromethoxy)phenyl]ethan-1-one
IUPAC Traditional name
1-[4-(trifluoromethoxy)phenyl]ethanone
Synonyms
4'-(Trifluoromethoxy)acetophenone
1-[4-(Trifluoromethoxy)phenyl]ethan-1-one
4'-(Trifluoromethoxy)acetophenone 98%
4'-Trifluoromethoxyacetophenone
4'-(Trifluoromethoxy)acetophenone
1-[4-(trifluoromethoxy)phenyl]ethanone
4′-(Trifluoromethoxy)acetophenone
4'-三氟甲氧基苯乙酮
4′-(三氟甲氧基)苯乙酮
CAS Number
85013-98-5
EC Number
285-066-0
MDL Number
MFCD00042404
Beilstein Number
5930486
PubChem SID
24863078
160973185
PubChem CID
522821

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.173203  H Acceptors
H Donor LogD (pH = 5.5) 2.962005 
LogD (pH = 7.4) 2.962005  Log P 2.962005 
Molar Refractivity 39.5311 cm3 Polarizability 16.035685 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
47-49°C/15mm expand Show data source
47-49°C/15mm expand Show data source
Flash Point
190.4 °F expand Show data source
87°C expand Show data source
87°C(188°F) expand Show data source
88 °C expand Show data source
Density
1.278 expand Show data source
1.278 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.455 expand Show data source
1.4550 expand Show data source
1.4560 expand Show data source
n20/D 1.455(lit.) expand Show data source
Hydrophobicity(logP)
2.91 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant 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
TSCA Listed
false expand Show data source
expand Show data source
GHS Hazard statements
H227 expand Show data source
GHS Precautionary statements
P210-P280-P370+P378A-P403+P235-P501A 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
Linear Formula
CF3OC6H4COCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 370592 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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