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153240-85-8 molecular structure
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2-(benzyloxy)-4-bromophenol

ChemBase ID: 161753
Molecular Formular: C13H11BrO2
Molecular Mass: 279.12924
Monoisotopic Mass: 277.99424159
SMILES and InChIs

SMILES:
c1cc(c(cc1Br)OCc1ccccc1)O
Canonical SMILES:
Brc1ccc(c(c1)OCc1ccccc1)O
InChI:
InChI=1S/C13H11BrO2/c14-11-6-7-12(15)13(8-11)16-9-10-4-2-1-3-5-10/h1-8,15H,9H2
InChIKey:
FCRCHBBRZJZSHO-UHFFFAOYSA-N

Cite this record

CBID:161753 http://www.chembase.cn/molecule-161753.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(benzyloxy)-4-bromophenol
IUPAC Traditional name
2-(benzyloxy)-4-bromophenol
Synonyms
4-Bromo-2-(phenylmethoxy)phenol
2-Benzyloxy-4-bromophenol
CAS Number
153240-85-8
PubChem SID
162255888
PubChem CID
21877514

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B286120 external link Add to cart
PubChem 21877514 external link
Data Source Data ID Price
TRC
B286120 external link Add to cart Please log in.
Data Source Data ID
PubChem 21877514 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.494182  H Acceptors
H Donor LogD (pH = 5.5) 4.0051913 
LogD (pH = 7.4) 4.001776  Log P 4.005235 
Molar Refractivity 66.7375 cm3 Polarizability 25.775671 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B286120 external link
2-Benzyloxy-4-bromophenol is an intermediate in the preparation of dual enzyme inhibitors of both cyclooxygenase-1/2 and 5-lipoxygenase.

REFERENCES

REFERENCES

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  • • Li, Y. et al.: Bioorg. Med. Chem., 19, 2074 (2011)
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PATENTS

PATENTS

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INTERNET

INTERNET

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