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26792-49-4 molecular structure
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3-bromo-2,6-dihydroxybenzoic acid

ChemBase ID: 162847
Molecular Formular: C7H5BrO4
Molecular Mass: 233.0162
Monoisotopic Mass: 231.93712064
SMILES and InChIs

SMILES:
c1(ccc(c(c1O)C(=O)O)O)Br
Canonical SMILES:
OC(=O)c1c(O)ccc(c1O)Br
InChI:
InChI=1S/C7H5BrO4/c8-3-1-2-4(9)5(6(3)10)7(11)12/h1-2,9-10H,(H,11,12)
InChIKey:
GPCLJSXGFAOJQE-UHFFFAOYSA-N

Cite this record

CBID:162847 http://www.chembase.cn/molecule-162847.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-2,6-dihydroxybenzoic acid
IUPAC Traditional name
3-bromo-2,6-dihydroxybenzoic acid
Synonyms
3-Bromo-γ-resorcylic Acid
3-Bromo-2,6-dihydroxybenzoic Acid
CAS Number
26792-49-4
PubChem SID
162256982
PubChem CID
3574548

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B684040 external link Add to cart
PubChem 3574548 external link
Data Source Data ID Price
TRC
B684040 external link Add to cart Please log in.
Data Source Data ID
PubChem 3574548 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.354974  H Acceptors
H Donor LogD (pH = 5.5) -0.34280446 
LogD (pH = 7.4) -0.43576416  Log P 3.0924506 
Molar Refractivity 44.8988 cm3 Polarizability 17.041018 Å3
Polar Surface Area 77.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Water expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
198-200°C dec. 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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  • • Norman, M., et al.: J. Med. Chem., 39, 1172 (1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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