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959958-25-9 molecular structure
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5-bromo-6-chloropyridine-2-carboxylic acid

ChemBase ID: 71373
Molecular Formular: C6H3BrClNO2
Molecular Mass: 236.45052
Monoisotopic Mass: 234.90356802
SMILES and InChIs

SMILES:
c1(c(ccc(n1)C(=O)O)Br)Cl
Canonical SMILES:
OC(=O)c1ccc(c(n1)Cl)Br
InChI:
InChI=1S/C6H3BrClNO2/c7-3-1-2-4(6(10)11)9-5(3)8/h1-2H,(H,10,11)
InChIKey:
SEBJRHGSFJEWFZ-UHFFFAOYSA-N

Cite this record

CBID:71373 http://www.chembase.cn/molecule-71373.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-6-chloropyridine-2-carboxylic acid
IUPAC Traditional name
5-bromo-6-chloropyridine-2-carboxylic acid
Synonyms
3-Bromo-2-chloropyridine-6-carboxylic acid
5-Bromo-6-chloropicolinic acid
CAS Number
959958-25-9
MDL Number
MFCD09910220
PubChem SID
162036963
PubChem CID
44607714

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44607714 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5763395  H Acceptors
H Donor LogD (pH = 5.5) 0.47372165 
LogD (pH = 7.4) -0.9591987  Log P 2.3919811 
Molar Refractivity 44.2742 cm3 Polarizability 16.906658 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
Purity
95+% 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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