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129604-27-9 molecular structure
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1-[3-chloro-4-(trifluoromethoxy)phenyl]ethan-1-one

ChemBase ID: 291841
Molecular Formular: C9H6ClF3O2
Molecular Mass: 238.5909496
Monoisotopic Mass: 238.00084177
SMILES and InChIs

SMILES:
CC(=O)c1cc(Cl)c(OC(F)(F)F)cc1
Canonical SMILES:
Clc1cc(ccc1OC(F)(F)F)C(=O)C
InChI:
InChI=1S/C9H6ClF3O2/c1-5(14)6-2-3-8(7(10)4-6)15-9(11,12)13/h2-4H,1H3
InChIKey:
BUSQQCHYIYPNTO-UHFFFAOYSA-N

Cite this record

CBID:291841 http://www.chembase.cn/molecule-291841.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[3-chloro-4-(trifluoromethoxy)phenyl]ethan-1-one
IUPAC Traditional name
1-[3-chloro-4-(trifluoromethoxy)phenyl]ethanone
Synonyms
1-(3-Chloro-4-(trifluoromethoxy)phenyl)ethanone
CAS Number
129604-27-9
MDL Number
MFCD12545820
PubChem SID
180677372
PubChem CID
14793273

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD234882 Please log in.
Data Source Data ID
PubChem 14793273 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.048742  H Acceptors
H Donor LogD (pH = 5.5) 3.5660496 
LogD (pH = 7.4) 3.5660496  Log P 3.5660496 
Molar Refractivity 44.3359 cm3 Polarizability 18.058277 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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