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524713-42-6 molecular structure
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5-(benzyloxy)-2-bromo-4-methoxyphenol

ChemBase ID: 810300
Molecular Formular: C14H13BrO3
Molecular Mass: 309.15522
Monoisotopic Mass: 308.00480628
SMILES and InChIs

SMILES:
c1(c(cc(c(c1)OCc1ccccc1)OC)Br)O
Canonical SMILES:
COc1cc(Br)c(cc1OCc1ccccc1)O
InChI:
InChI=1S/C14H13BrO3/c1-17-13-7-11(15)12(16)8-14(13)18-9-10-5-3-2-4-6-10/h2-8,16H,9H2,1H3
InChIKey:
ZKKBDJHAEFPFSX-UHFFFAOYSA-N

Cite this record

CBID:810300 http://www.chembase.cn/molecule-810300.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(benzyloxy)-2-bromo-4-methoxyphenol
IUPAC Traditional name
5-(benzyloxy)-2-bromo-4-methoxyphenol
Synonyms
5-(BENZYLOXY)-2-BROMO-4-METHOXYPHENOL
CAS Number
524713-42-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O28662 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O28662 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.563834  H Acceptors
H Donor LogD (pH = 5.5) 3.8471913 
LogD (pH = 7.4) 3.818953  Log P 3.8475637 
Molar Refractivity 73.2007 cm3 Polarizability 28.335339 Å3
Polar Surface Area 38.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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