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133932-61-3 molecular structure
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5-bromo-2-methoxybenzene-1,3-diol

ChemBase ID: 162942
Molecular Formular: C7H7BrO3
Molecular Mass: 219.03268
Monoisotopic Mass: 217.95785608
SMILES and InChIs

SMILES:
c1(c(cc(cc1O)Br)O)OC
Canonical SMILES:
COc1c(O)cc(cc1O)Br
InChI:
InChI=1S/C7H7BrO3/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3,9-10H,1H3
InChIKey:
SXXALXBGJPYMSZ-UHFFFAOYSA-N

Cite this record

CBID:162942 http://www.chembase.cn/molecule-162942.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-methoxybenzene-1,3-diol
IUPAC Traditional name
5-bromo-2-methoxybenzene-1,3-diol
Synonyms
5-Bromo-2-methoxy-1,3-benzenediol
5-Bromo-2-methoxyresorcinol
CAS Number
133932-61-3
PubChem SID
162257077
PubChem CID
10176804

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B684875 external link Add to cart
PubChem 10176804 external link
Data Source Data ID Price
TRC
B684875 external link Add to cart Please log in.
Data Source Data ID
PubChem 10176804 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.108837  H Acceptors
H Donor LogD (pH = 5.5) 1.9770905 
LogD (pH = 7.4) 1.9688421  Log P 1.9771966 
Molar Refractivity 44.1058 cm3 Polarizability 17.05405 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethanol expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Off-White to Pale Beige Solid expand Show data source
Melting Point
120-122°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download 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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