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92152-60-8 molecular structure
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2-(4-bromophenyl)-1-(2,4-dihydroxyphenyl)ethan-1-one

ChemBase ID: 113485
Molecular Formular: C14H11BrO3
Molecular Mass: 307.13934
Monoisotopic Mass: 305.98915621
SMILES and InChIs

SMILES:
c1(C(=O)Cc2ccc(Br)cc2)c(cc(cc1)O)O
Canonical SMILES:
Brc1ccc(cc1)CC(=O)c1ccc(cc1O)O
InChI:
InChI=1S/C14H11BrO3/c15-10-3-1-9(2-4-10)7-13(17)12-6-5-11(16)8-14(12)18/h1-6,8,16,18H,7H2
InChIKey:
GVDMPWQNNRNDOG-UHFFFAOYSA-N

Cite this record

CBID:113485 http://www.chembase.cn/molecule-113485.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-bromophenyl)-1-(2,4-dihydroxyphenyl)ethan-1-one
IUPAC Traditional name
2-(4-bromophenyl)-1-(2,4-dihydroxyphenyl)ethanone
Synonyms
2-(4-Bromophenyl)-1-(2,4-dihydroxyphenyl)ethanone
CAS Number
92152-60-8
MDL Number
MFCD00499092
PubChem SID
162097996
PubChem CID
2063466

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2063466 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.874379  H Acceptors
H Donor LogD (pH = 5.5) 4.1749396 
LogD (pH = 7.4) 4.0460215  Log P 4.176855 
Molar Refractivity 72.7673 cm3 Polarizability 27.654257 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
3.726 expand Show data source
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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