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1224713-90-9 molecular structure
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5-[(E)-2-(4-bromophenyl)ethenyl]benzene-1,3-diol

ChemBase ID: 59355
Molecular Formular: C14H11BrO2
Molecular Mass: 291.13994
Monoisotopic Mass: 289.99424159
SMILES and InChIs

SMILES:
c1c(cc(cc1O)/C=C/c1ccc(cc1)Br)O
Canonical SMILES:
Brc1ccc(cc1)/C=C/c1cc(O)cc(c1)O
InChI:
InChI=1S/C14H11BrO2/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,16-17H/b2-1+
InChIKey:
NCJVLKFAQIWASE-OWOJBTEDSA-N

Cite this record

CBID:59355 http://www.chembase.cn/molecule-59355.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(E)-2-(4-bromophenyl)ethenyl]benzene-1,3-diol
IUPAC Traditional name
5-[(E)-2-(4-bromophenyl)ethenyl]benzene-1,3-diol
Synonyms
5-[(E)-2-(4-Bromophenyl)vinyl]benzene-1,3-diol
CAS Number
1224713-90-9
MDL Number
MFCD00238583
PubChem SID
162064118
PubChem CID
18475115

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 18475115 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.1573515  H Acceptors
H Donor LogD (pH = 5.5) 4.4746137 
LogD (pH = 7.4) 4.4672236  Log P 4.474709 
Molar Refractivity 73.0974 cm3 Polarizability 27.425924 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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