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13959-02-9 molecular structure
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3-bromopyridine-4-carboxylic acid

ChemBase ID: 15468
Molecular Formular: C6H4BrNO2
Molecular Mass: 202.00546
Monoisotopic Mass: 200.94254037
SMILES and InChIs

SMILES:
c1(C(=O)O)c(Br)cncc1
Canonical SMILES:
OC(=O)c1ccncc1Br
InChI:
InChI=1S/C6H4BrNO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,(H,9,10)
InChIKey:
AVXWWBFBRTXBRM-UHFFFAOYSA-N

Cite this record

CBID:15468 http://www.chembase.cn/molecule-15468.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromopyridine-4-carboxylic acid
IUPAC Traditional name
3-bromopyridine-4-carboxylic acid
Synonyms
3-Bromoisonicotinic acid
3-Bromoisonicotinic acid
3-Bromopyridine-4-carboxylic acid
3-Bromopyridine-4-carboxylic acid
3-Bromo-4-pyridinecarboxylic acid
3-Bromo-isonicotinic acid
3-溴异烟酸
3-溴吡啶-4-甲酸
3-溴吡啶-4-羧酸
CAS Number
13959-02-9
MDL Number
MFCD00040944
PubChem SID
160978775
PubChem CID
817972

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5069296  H Acceptors
H Donor LogD (pH = 5.5) -0.80826783 
LogD (pH = 7.4) -2.192995  Log P 1.181909 
Molar Refractivity 38.7801 cm3 Polarizability 14.827655 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
234-238 °C expand Show data source
236-238.5 expand Show data source
237 - 239°C expand Show data source
237-238°C expand Show data source
ca 235°C dec. expand Show data source
Flash Point
197.6°C expand Show data source
235 °C expand Show data source
455 °F expand Show data source
Partition Coefficient
1.146 expand Show data source
Hydrophobicity(logP)
1.055 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) 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
22-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
22-26 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
H302-H315-H319-H335 expand Show data source
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
Purity
>95% expand Show data source
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 - 714658 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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