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7355-22-8 molecular structure
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5-bromo-2,4-dihydroxybenzoic acid

ChemBase ID: 106756
Molecular Formular: C7H5BrO4
Molecular Mass: 233.0162
Monoisotopic Mass: 231.93712064
SMILES and InChIs

SMILES:
OC(=O)c1cc(Br)c(O)cc1O
Canonical SMILES:
OC(=O)c1cc(Br)c(cc1O)O
InChI:
InChI=1S/C7H5BrO4/c8-4-1-3(7(11)12)5(9)2-6(4)10/h1-2,9-10H,(H,11,12)
InChIKey:
ZRBCISXJLHZOMS-UHFFFAOYSA-N

Cite this record

CBID:106756 http://www.chembase.cn/molecule-106756.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2,4-dihydroxybenzoic acid
IUPAC Traditional name
5-bromo-2,4-dihydroxybenzoic acid
Synonyms
5-BROMO-2,4-DIHYDROXYBENZOIC ACID
5-Bromo-beta-resorcylic acid
5-Bromo-2,4-dihydroxybenzoic acid
5-溴-2,4-二羟基苯酸
CAS Number
7355-22-8
EC Number
230-881-9
MDL Number
MFCD00002452
Beilstein Number
2967526
PubChem SID
162087705
PubChem CID
81814

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9504473  H Acceptors
H Donor LogD (pH = 5.5) -0.065495804 
LogD (pH = 7.4) -1.0734667  Log P 2.4424508 
Molar Refractivity 44.8988 cm3 Polarizability 17.038702 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)
Melting Point
ca 205°C dec. expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05201319 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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