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192642-85-6 molecular structure
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2-(5-bromopyridin-2-yl)acetic acid

ChemBase ID: 39571
Molecular Formular: C7H6BrNO2
Molecular Mass: 216.03204
Monoisotopic Mass: 214.95819044
SMILES and InChIs

SMILES:
c1(ccc(cn1)Br)CC(=O)O
Canonical SMILES:
OC(=O)Cc1ccc(cn1)Br
InChI:
InChI=1S/C7H6BrNO2/c8-5-1-2-6(9-4-5)3-7(10)11/h1-2,4H,3H2,(H,10,11)
InChIKey:
ATKULCGQSLCGEK-UHFFFAOYSA-N

Cite this record

CBID:39571 http://www.chembase.cn/molecule-39571.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(5-bromopyridin-2-yl)acetic acid
IUPAC Traditional name
(5-bromopyridin-2-yl)acetic acid
Synonyms
5-Bromopyridine-2-acetic acid
2-(5-Bromopyridin-2-yl)acetic acid
5-Bromo-2-pyridineacetic acid
CAS Number
192642-85-6
MDL Number
MFCD09999983
PubChem SID
161002878
PubChem CID
46238459

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.142928  H Acceptors
H Donor LogD (pH = 5.5) -1.2061188 
LogD (pH = 7.4) -1.9551216  Log P 0.82628214 
Molar Refractivity 42.4595 cm3 Polarizability 16.63051 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
120-123°C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% 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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