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2563-26-0 molecular structure
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4,5-dibromobenzene-1,2-diol

ChemBase ID: 158655
Molecular Formular: C6H4Br2O2
Molecular Mass: 267.90276
Monoisotopic Mass: 265.85780337
SMILES and InChIs

SMILES:
c1c(c(cc(c1Br)Br)O)O
Canonical SMILES:
Oc1cc(Br)c(cc1O)Br
InChI:
InChI=1S/C6H4Br2O2/c7-3-1-5(9)6(10)2-4(3)8/h1-2,9-10H
InChIKey:
IOZHUUKIHMKXRG-UHFFFAOYSA-N

Cite this record

CBID:158655 http://www.chembase.cn/molecule-158655.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5-dibromobenzene-1,2-diol
IUPAC Traditional name
4,5-dibromobenzene-1,2-diol
Synonyms
4,5-Dibromobenzene-1,2-diol
CAS Number
2563-26-0
MDL Number
MFCD00233157
PubChem SID
24879100
162252791
PubChem CID
223326

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
550248 external link Add to cart Please log in.
Data Source Data ID
PubChem 223326 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.214498  H Acceptors
H Donor LogD (pH = 5.5) 2.902789 
LogD (pH = 7.4) 2.842147  Log P 2.9036205 
Molar Refractivity 45.2654 cm3 Polarizability 17.646168 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
111-116 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
90% expand Show data source
Grade
technical grade expand Show data source
Linear Formula
Br2C6H2(OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 550248 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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