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1060815-67-9 molecular structure
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6-bromo-2-chloropyridine-3-carboxylic acid

ChemBase ID: 32972
Molecular Formular: C6H3BrClNO2
Molecular Mass: 236.45052
Monoisotopic Mass: 234.90356802
SMILES and InChIs

SMILES:
c1c(nc(c(c1)C(=O)O)Cl)Br
Canonical SMILES:
OC(=O)c1ccc(nc1Cl)Br
InChI:
InChI=1S/C6H3BrClNO2/c7-4-2-1-3(6(10)11)5(8)9-4/h1-2H,(H,10,11)
InChIKey:
CSHIGVLXOXJJMY-UHFFFAOYSA-N

Cite this record

CBID:32972 http://www.chembase.cn/molecule-32972.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-2-chloropyridine-3-carboxylic acid
IUPAC Traditional name
6-bromo-2-chloropyridine-3-carboxylic acid
Synonyms
6-Bromo-2-chloronicotinic acid
6-Bromo-2-chloronicotinic acid
CAS Number
1060815-67-9
MDL Number
MFCD11857719
PubChem SID
160996279
PubChem CID
46736842

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6069493  H Acceptors
H Donor LogD (pH = 5.5) 0.32299903 
LogD (pH = 7.4) -1.128949  Log P 2.2116528 
Molar Refractivity 45.4884 cm3 Polarizability 16.949888 Å3
Polar Surface Area 50.19 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
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H3BrClNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000582 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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