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MFCD01631398 molecular structure
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1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethan-1-one

ChemBase ID: 93070
Molecular Formular: C9H5ClF4O
Molecular Mass: 240.5820128
Monoisotopic Mass: 239.99650534
SMILES and InChIs

SMILES:
O=C(c1c(c(cc(c1)C(F)(F)F)Cl)F)C
Canonical SMILES:
CC(=O)c1cc(cc(c1F)Cl)C(F)(F)F
InChI:
InChI=1S/C9H5ClF4O/c1-4(15)6-2-5(9(12,13)14)3-7(10)8(6)11/h2-3H,1H3
InChIKey:
RMMRMTQJVZFTNN-UHFFFAOYSA-N

Cite this record

CBID:93070 http://www.chembase.cn/molecule-93070.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethan-1-one
IUPAC Traditional name
1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]ethanone
Synonyms
3'-Chloro-2'-fluoro-5'-(trifluoromethyl)acetophenone
MDL Number
MFCD01631398
PubChem SID
162079768
PubChem CID
2773739

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2773739 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.021127  H Acceptors
H Donor LogD (pH = 5.5) 3.1554885 
LogD (pH = 7.4) 3.1554885  Log P 3.1554885 
Molar Refractivity 47.4557 cm3 Polarizability 17.183136 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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