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57383-80-9 molecular structure
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2,3-dibromophenol

ChemBase ID: 166988
Molecular Formular: C6H4Br2O
Molecular Mass: 251.90336
Monoisotopic Mass: 249.86288875
SMILES and InChIs

SMILES:
c1(cccc(c1Br)O)Br
Canonical SMILES:
Brc1c(O)cccc1Br
InChI:
InChI=1S/C6H4Br2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H
InChIKey:
FNAKEOXYWBWIRT-UHFFFAOYSA-N

Cite this record

CBID:166988 http://www.chembase.cn/molecule-166988.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dibromophenol
IUPAC Traditional name
2,3-dibromophenol
Synonyms
2,3-Dibromophenol
CAS Number
57383-80-9
PubChem SID
162261121
PubChem CID
34264

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D425740 external link Add to cart
PubChem 34264 external link
Data Source Data ID Price
TRC
D425740 external link Add to cart Please log in.
Data Source Data ID
PubChem 34264 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.4924846  H Acceptors
H Donor LogD (pH = 5.5) 3.2028205 
LogD (pH = 7.4) 2.9524071  Log P 3.2071857 
Molar Refractivity 43.2845 cm3 Polarizability 16.915577 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D425740 external link
Fundamental starting material for organic synthesis.Metabolite of dibromobenzene in urine of rabbit.

REFERENCES

REFERENCES

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  • • Ruzo, L., et al.: J. Agric. Food Chem., 24, 291 (1976)
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PATENTS

PATENTS

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INTERNET

INTERNET

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