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30766-03-1 molecular structure
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4-bromopyridine-2-carboxylic acid

ChemBase ID: 45019
Molecular Formular: C6H4BrNO2
Molecular Mass: 202.00546
Monoisotopic Mass: 200.94254037
SMILES and InChIs

SMILES:
c1cnc(cc1Br)C(=O)O
Canonical SMILES:
OC(=O)c1cc(Br)ccn1
InChI:
InChI=1S/C6H4BrNO2/c7-4-1-2-8-5(3-4)6(9)10/h1-3H,(H,9,10)
InChIKey:
RPHHYRNGCJYQSP-UHFFFAOYSA-N

Cite this record

CBID:45019 http://www.chembase.cn/molecule-45019.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromopyridine-2-carboxylic acid
IUPAC Traditional name
4-bromopyridine-2-carboxylic acid
Synonyms
4-Bromo-2-pyridinecarboxylic Acid
4-Bromopicolinic Acid
4-Bromopyridine-2-carboxylic acid
4-Bromo-pyridine-2-carboxylic acid
4-Bromopicolinic acid
4-Bromopyridine-2-carboxylic acid 97%
CAS Number
30766-03-1
MDL Number
MFCD03426665
PubChem SID
162049782
PubChem CID
735150

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.862645  H Acceptors
H Donor LogD (pH = 5.5) -0.31183428 
LogD (pH = 7.4) -1.7564965  Log P 0.7031676 
Molar Refractivity 38.4081 cm3 Polarizability 14.826253 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Sparingly Soluble in DMSO expand Show data source
Water expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
172-173°C expand Show data source
172-174°C expand Show data source
177-178°C dec. expand Show data source
Partition Coefficient
1.147 expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
Harmful/Keep Cold expand Show data source
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
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B686610 external link
A useful synthetic intermediate.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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