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66572-56-3 molecular structure
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2-bromopyridine-4-carboxylic acid

ChemBase ID: 13647
Molecular Formular: C6H4BrNO2
Molecular Mass: 202.00546
Monoisotopic Mass: 200.94254037
SMILES and InChIs

SMILES:
c1(cc(ccn1)C(=O)O)Br
Canonical SMILES:
Brc1nccc(c1)C(=O)O
InChI:
InChI=1S/C6H4BrNO2/c7-5-3-4(6(9)10)1-2-8-5/h1-3H,(H,9,10)
InChIKey:
YBTKGKVQEXAYEM-UHFFFAOYSA-N

Cite this record

CBID:13647 http://www.chembase.cn/molecule-13647.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromopyridine-4-carboxylic acid
IUPAC Traditional name
2-bromopyridine-4-carboxylic acid
Synonyms
2-Bromoisonicotinic acid
2-Bromopyridine-4-carboxylic acid
2-bromopyridine-4-carboxylic acid
2-Bromo-4-pyridinecarboxylic acid
2-Bromopyridine-4-carboxylic acid
2-Bromoisonicotinic acid
2-Bromo-isonicotinic acid
2-溴异烟酸
2-溴吡啶-4-甲酸
2-溴吡啶-4-羧酸
CAS Number
66572-56-3
EC Number
000-000-0
MDL Number
MFCD01646069
Beilstein Number
471895
PubChem SID
160976954
PubChem CID
222701

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.581119  H Acceptors
H Donor LogD (pH = 5.5) -0.52617455 
LogD (pH = 7.4) -1.9621179  Log P 1.3874309 
Molar Refractivity 39.6223 cm3 Polarizability 14.871227 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)
Melting Point
217-220 °C expand Show data source
229-231°C expand Show data source
234-236°C expand Show data source
ca 225°C dec. expand Show data source
Partition Coefficient
1.591 expand Show data source
Hydrophobicity(logP)
1.705 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H4BrNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 703990 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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