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3337-62-0 molecular structure
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3,5-dibromo-4-hydroxybenzoic acid

ChemBase ID: 52361
Molecular Formular: C7H4Br2O3
Molecular Mass: 295.91286
Monoisotopic Mass: 293.85271799
SMILES and InChIs

SMILES:
C(=O)(c1cc(c(c(c1)Br)O)Br)O
Canonical SMILES:
OC(=O)c1cc(Br)c(c(c1)Br)O
InChI:
InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)
InChIKey:
PHWAJJWKNLWZGJ-UHFFFAOYSA-N

Cite this record

CBID:52361 http://www.chembase.cn/molecule-52361.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dibromo-4-hydroxybenzoic acid
IUPAC Traditional name
3,5-dibromo-4-hydroxybenzoate
C7H4br2O3
Synonyms
3,5-Dibromo-4-hydroxybenzoic acid
3,5-Dibromo-4-hydroxybenzoic acid
3,5-二溴-4-羟基苯甲酸
CAS Number
3337-62-0
EC Number
222-075-0
MDL Number
MFCD00002548
Beilstein Number
2416147
PubChem SID
162057124
PubChem CID
76857

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.103749  H Acceptors
H Donor LogD (pH = 5.5) 1.4421811 
LogD (pH = 7.4) -0.72180223  Log P 2.8647687 
Molar Refractivity 50.5407 cm3 Polarizability 19.4883 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
269-273°C expand Show data source
271-273°C expand Show data source
272 - 273°C expand Show data source
Hydrophobicity(logP)
2.903 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant 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
false expand Show data source
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
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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