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207853-70-1 molecular structure
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[2-fluoro-3-(trifluoromethyl)phenyl](phenyl)methanone

ChemBase ID: 7301
Molecular Formular: C14H8F4O
Molecular Mass: 268.2063328
Monoisotopic Mass: 268.05112776
SMILES and InChIs

SMILES:
c1cc(c(c(c1)C(=O)c1ccccc1)F)C(F)(F)F
Canonical SMILES:
O=C(c1cccc(c1F)C(F)(F)F)c1ccccc1
InChI:
InChI=1S/C14H8F4O/c15-12-10(7-4-8-11(12)14(16,17)18)13(19)9-5-2-1-3-6-9/h1-8H
InChIKey:
QNEOCRQLKSEYEM-UHFFFAOYSA-N

Cite this record

CBID:7301 http://www.chembase.cn/molecule-7301.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-fluoro-3-(trifluoromethyl)phenyl](phenyl)methanone
IUPAC Traditional name
[2-fluoro-3-(trifluoromethyl)phenyl](phenyl)methanone
Synonyms
2-Fluoro-3-(trifluoromethyl)benzophenone
[2-Fluoro-3-(trifluoromethyl)phenyl](phenyl)methan-1-one
2-Fluoro-3-(trifluoromethyl)benzophenone 97%
2-Fluoro-3-(trifluoromethyl)benzophenone
2-氟-3-(三氟甲基)二苯甲酮
CAS Number
207853-70-1
MDL Number
MFCD00061151
PubChem SID
24878252
160970608
PubChem CID
2737552

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.4531493  LogD (pH = 7.4) 4.4531493 
Log P 4.4531493  Molar Refractivity 62.8236 cm3
Polarizability 22.78428 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)
Boiling Point
121°C/1mm expand Show data source
121°C/1mm expand Show data source
290 °C(lit.) expand Show data source
Flash Point
>110°C(230°F) expand Show data source
110 °C expand Show data source
110°C expand Show data source
230 °F expand Show data source
Density
1.32 expand Show data source
1.32 g/mL at 25 °C(lit.) expand Show data source
1.320 expand Show data source
Refractive Index
1.5265 expand Show data source
n20/D 1.526(lit.) 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
36/38 expand Show data source
Safety Statements
26-36 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 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280-P305+P351+P338-P302+P352-P321-P362-P332+P313 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
97% expand Show data source
Linear Formula
FC6H3(CF3)COC6H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 537853 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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