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66024-94-0 molecular structure
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3-bromo-2-chlorophenol

ChemBase ID: 69553
Molecular Formular: C6H4BrClO
Molecular Mass: 207.45236
Monoisotopic Mass: 205.91340443
SMILES and InChIs

SMILES:
c1(c(c(ccc1)Br)Cl)O
Canonical SMILES:
Clc1c(O)cccc1Br
InChI:
InChI=1S/C6H4BrClO/c7-4-2-1-3-5(9)6(4)8/h1-3,9H
InChIKey:
DUKKNDLIWRYBCT-UHFFFAOYSA-N

Cite this record

CBID:69553 http://www.chembase.cn/molecule-69553.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-2-chlorophenol
IUPAC Traditional name
3-bromo-2-chlorophenol
Synonyms
3-Bromo-2-chlorophenol
CAS Number
66024-94-0
863870-87-5
MDL Number
MFCD08166321
PubChem SID
162035279
PubChem CID
6455237

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6455237 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.386601  H Acceptors
H Donor LogD (pH = 5.5) 3.0369158 
LogD (pH = 7.4) 2.7378955  Log P 3.0424778 
Molar Refractivity 40.4665 cm3 Polarizability 15.800201 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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