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62932-92-7 molecular structure
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2-bromo-1-(3,5-dihydroxyphenyl)ethan-1-one

ChemBase ID: 162849
Molecular Formular: C8H7BrO3
Molecular Mass: 231.04338
Monoisotopic Mass: 229.95785608
SMILES and InChIs

SMILES:
c1c(cc(cc1C(=O)CBr)O)O
Canonical SMILES:
BrCC(=O)c1cc(O)cc(c1)O
InChI:
InChI=1S/C8H7BrO3/c9-4-8(12)5-1-6(10)3-7(11)2-5/h1-3,10-11H,4H2
InChIKey:
WUXKAYZEXYAYIT-UHFFFAOYSA-N

Cite this record

CBID:162849 http://www.chembase.cn/molecule-162849.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1-(3,5-dihydroxyphenyl)ethan-1-one
IUPAC Traditional name
2-bromo-1-(3,5-dihydroxyphenyl)ethanone
Synonyms
2-Bromo-1-(3,5-dihydroxyphenyl)ethanone
2-Bromo-1-(3,5-dihydroxyphenyl)ethanone
CAS Number
62932-92-7
PubChem SID
162256984
PubChem CID
2756928

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2756928 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.62658  H Acceptors
H Donor LogD (pH = 5.5) 1.6462796 
LogD (pH = 7.4) 1.6216857  Log P 1.6466018 
Molar Refractivity 48.1593 cm3 Polarizability 18.167381 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Brown Solid expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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