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MFCD03094543 molecular structure
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2-bromo-1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethan-1-one

ChemBase ID: 100570
Molecular Formular: C9H6BrF3O2
Molecular Mass: 283.0419496
Monoisotopic Mass: 281.95032609
SMILES and InChIs

SMILES:
O=C(c1cc(c(cc1)O)C(F)(F)F)CBr
Canonical SMILES:
BrCC(=O)c1ccc(c(c1)C(F)(F)F)O
InChI:
InChI=1S/C9H6BrF3O2/c10-4-8(15)5-1-2-7(14)6(3-5)9(11,12)13/h1-3,14H,4H2
InChIKey:
ZGNDGYJPHFCODJ-UHFFFAOYSA-N

Cite this record

CBID:100570 http://www.chembase.cn/molecule-100570.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethan-1-one
IUPAC Traditional name
2-bromo-1-[4-hydroxy-3-(trifluoromethyl)phenyl]ethanone
Synonyms
2-Bromo-4'-hydroxy-3'-(trifluoromethyl)acetophenone
5-(Bromoacetyl)-2-hydroxybenzotrifluoride
4-Hydroxy-3-(trifluoromethyl)phenacyl bromide
MDL Number
MFCD03094543
PubChem SID
162087024
PubChem CID
2778835

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 2778835 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.6001143  H Acceptors
H Donor LogD (pH = 5.5) 2.7951045 
LogD (pH = 7.4) 1.9856211  Log P 2.8280156 
Molar Refractivity 52.1521 cm3 Polarizability 19.047737 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Corrosive/Lachrymatory/Keep Cold expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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