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302912-29-4 molecular structure
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2,2,2-trifluoro-1-(2-phenylphenyl)ethan-1-one

ChemBase ID: 150062
Molecular Formular: C14H9F3O
Molecular Mass: 250.2158696
Monoisotopic Mass: 250.06054957
SMILES and InChIs

SMILES:
c1ccc(cc1)c1ccccc1C(=O)C(F)(F)F
Canonical SMILES:
O=C(C(F)(F)F)c1ccccc1c1ccccc1
InChI:
InChI=1S/C14H9F3O/c15-14(16,17)13(18)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H
InChIKey:
WNFQLFHIGJVKMU-UHFFFAOYSA-N

Cite this record

CBID:150062 http://www.chembase.cn/molecule-150062.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trifluoro-1-(2-phenylphenyl)ethan-1-one
IUPAC Traditional name
2,2,2-trifluoro-1-(2-phenylphenyl)ethanone
Synonyms
2-(Trifluoroacetyl)biphenyl
2'-PHENYL-2,2,2-TRIFLUOROACETOPHENONE
2-(三氟乙酰基)联苯
CAS Number
302912-29-4
MDL Number
MFCD01320013
PubChem SID
162244224
24873762
PubChem CID
3298365

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3298365 external link

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 24.114025 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
34-38 °C(lit.) expand Show data source
Flash Point
110 °C expand Show data source
230 °F expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
C6H5C6H4COCF3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 514632 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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