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30683-23-9 molecular structure
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3-bromopyridine-2-carboxylic acid

ChemBase ID: 18903
Molecular Formular: C6H4BrNO2
Molecular Mass: 202.00546
Monoisotopic Mass: 200.94254037
SMILES and InChIs

SMILES:
c1(c(cccn1)Br)C(=O)O
Canonical SMILES:
OC(=O)c1ncccc1Br
InChI:
InChI=1S/C6H4BrNO2/c7-4-2-1-3-8-5(4)6(9)10/h1-3H,(H,9,10)
InChIKey:
KBDIRPOTVAODSA-UHFFFAOYSA-N

Cite this record

CBID:18903 http://www.chembase.cn/molecule-18903.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromopyridine-2-carboxylic acid
IUPAC Traditional name
3-bromopyridine-2-carboxylic acid
Synonyms
3-Bromo-pyridine-2-carboxylic Acid
3-Bromo-2-picolinic acid
3-Bromopyridine-2-carboxylic acid
3-Bromo-2-pyridinecarboxylic acid
3-Bromo-pyridine-2-carboxylic acid
CAS Number
30683-23-9
MDL Number
MFCD01320380
PubChem SID
160982210
PubChem CID
2050129

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.49162576  H Acceptors
H Donor LogD (pH = 5.5) -0.55914617 
LogD (pH = 7.4) -1.8409936  Log P 0.7378234 
Molar Refractivity 38.4081 cm3 Polarizability 14.832798 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)
Apperance
Off-White Powder expand Show data source
Melting Point
141-144 expand Show data source
141-144°C expand Show data source
Density
1.813 expand Show data source
Partition Coefficient
1.108 expand Show data source
Storage Warning
IRRITANT 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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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