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1189513-51-6 molecular structure
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5-bromo-3-chloropyridine-2-carboxylic acid

ChemBase ID: 39576
Molecular Formular: C6H3BrClNO2
Molecular Mass: 236.45052
Monoisotopic Mass: 234.90356802
SMILES and InChIs

SMILES:
c1(c(cc(cn1)Br)Cl)C(=O)O
Canonical SMILES:
Brc1cnc(c(c1)Cl)C(=O)O
InChI:
InChI=1S/C6H3BrClNO2/c7-3-1-4(8)5(6(10)11)9-2-3/h1-2H,(H,10,11)
InChIKey:
KPHRXSNSIGEBSN-UHFFFAOYSA-N

Cite this record

CBID:39576 http://www.chembase.cn/molecule-39576.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-3-chloropyridine-2-carboxylic acid
IUPAC Traditional name
5-bromo-3-chloropyridine-2-carboxylic acid
Synonyms
5-Bromo-3-chloropyridine-2-carboxylic acid
5-Bromo-3-chloropicolinic acid
5-Bromo-2-carboxy-3-chloropyridine
CAS Number
1189513-51-6
MDL Number
MFCD12827552
PubChem SID
161002883
PubChem CID
45933815

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45933815 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2988758  H Acceptors
H Donor LogD (pH = 5.5) -0.053401396 
LogD (pH = 7.4) -1.2633412  Log P 2.171804 
Molar Refractivity 43.2129 cm3 Polarizability 16.86836 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
Irritant/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
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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