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61791-99-9 molecular structure
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1-(2-bromo-4-hydroxyphenyl)ethan-1-one

ChemBase ID: 294216
Molecular Formular: C8H7BrO2
Molecular Mass: 215.04398
Monoisotopic Mass: 213.96294146
SMILES and InChIs

SMILES:
CC(=O)c1ccc(O)cc1Br
Canonical SMILES:
Oc1ccc(c(c1)Br)C(=O)C
InChI:
InChI=1S/C8H7BrO2/c1-5(10)7-3-2-6(11)4-8(7)9/h2-4,11H,1H3
InChIKey:
UHZMXDQVZPWRQD-UHFFFAOYSA-N

Cite this record

CBID:294216 http://www.chembase.cn/molecule-294216.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-bromo-4-hydroxyphenyl)ethan-1-one
IUPAC Traditional name
1-(2-bromo-4-hydroxyphenyl)ethanone
Synonyms
1-(2-Bromo-4-hydroxyphenyl)ethanone
CAS Number
61791-99-9
PubChem SID
180679747
PubChem CID
13131889

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD71803 Please log in.
Data Source Data ID
PubChem 13131889 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.2000375  H Acceptors
H Donor LogD (pH = 5.5) 1.9875613 
LogD (pH = 7.4) 1.5884018  Log P 1.9960806 
Molar Refractivity 46.0645 cm3 Polarizability 17.552631 Å3
Polar Surface Area 37.3 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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