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727-99-1 molecular structure
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phenyl[2-(trifluoromethyl)phenyl]methanone

ChemBase ID: 9227
Molecular Formular: C14H9F3O
Molecular Mass: 250.2158696
Monoisotopic Mass: 250.06054957
SMILES and InChIs

SMILES:
c1cccc(c1C(=O)c1ccccc1)C(F)(F)F
Canonical SMILES:
O=C(c1ccccc1C(F)(F)F)c1ccccc1
InChI:
InChI=1S/C14H9F3O/c15-14(16,17)12-9-5-4-8-11(12)13(18)10-6-2-1-3-7-10/h1-9H
InChIKey:
JXIWJBWMQXDALU-UHFFFAOYSA-N

Cite this record

CBID:9227 http://www.chembase.cn/molecule-9227.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
phenyl[2-(trifluoromethyl)phenyl]methanone
IUPAC Traditional name
phenyl[2-(trifluoromethyl)phenyl]methanone
Synonyms
2-(Trifluoromethyl)benzophenone
Phenyl[2-(trifluoromethyl)phenyl]methanone
2-(Trifluoromethyl)benzophenone 98%
2-(Trifluoromethyl)benzophenone
2-(三氟甲基)苯并苯酮
CAS Number
727-99-1
EC Number
211-972-2
MDL Number
MFCD00000377
Beilstein Number
2375025
PubChem SID
24853954
160972534
PubChem CID
69764

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.310447  LogD (pH = 7.4) 4.310447 
Log P 4.310447  Molar Refractivity 62.6072 cm3
Polarizability 22.978556 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
57-59°C expand Show data source
58-61°C expand Show data source
59-62 °C(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
Safety Statements
26-36 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
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
Purity
98% expand Show data source
99% expand Show data source
Linear Formula
CF3C6H4COC6H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 233129 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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