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237386-01-5 molecular structure
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2-bromo-1-[3-(trifluoromethoxy)phenyl]ethan-1-one

ChemBase ID: 70294
Molecular Formular: C9H6BrF3O2
Molecular Mass: 283.0419496
Monoisotopic Mass: 281.95032609
SMILES and InChIs

SMILES:
C(=O)(CBr)c1cc(ccc1)OC(F)(F)F
Canonical SMILES:
BrCC(=O)c1cccc(c1)OC(F)(F)F
InChI:
InChI=1S/C9H6BrF3O2/c10-5-8(14)6-2-1-3-7(4-6)15-9(11,12)13/h1-4H,5H2
InChIKey:
QUKYVVGHLJGVEQ-UHFFFAOYSA-N

Cite this record

CBID:70294 http://www.chembase.cn/molecule-70294.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1-[3-(trifluoromethoxy)phenyl]ethan-1-one
IUPAC Traditional name
2-bromo-1-[3-(trifluoromethoxy)phenyl]ethanone
Synonyms
2-Bromo-3'-trifluoromethoxyacetophenone
2-Bromo-3'-(trifluoromethoxy)acetophenone
2-Bromo-1-[3-(trifluoromethoxy)phenyl]ethan-1-one
3-(Trifluoromethoxy)phenacyl bromide 97%
CAS Number
237386-01-5
MDL Number
MFCD03094425
PubChem SID
162036017
PubChem CID
2778687

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.315326  H Acceptors
H Donor LogD (pH = 5.5) 3.684844 
LogD (pH = 7.4) 3.684844  Log P 3.684844 
Molar Refractivity 47.2678 cm3 Polarizability 19.122442 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
86°C expand Show data source
Storage Warning
Corrosive/Lachrymatory/Light Sensitive/Store under Argon expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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