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62774-90-7 molecular structure
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2,6-dichloro-4-methylpyridine-3-carboxylic acid

ChemBase ID: 68881
Molecular Formular: C7H5Cl2NO2
Molecular Mass: 206.0261
Monoisotopic Mass: 204.96973377
SMILES and InChIs

SMILES:
c1(c(c(cc(n1)Cl)C)C(=O)O)Cl
Canonical SMILES:
Clc1cc(C)c(c(n1)Cl)C(=O)O
InChI:
InChI=1S/C7H5Cl2NO2/c1-3-2-4(8)10-6(9)5(3)7(11)12/h2H,1H3,(H,11,12)
InChIKey:
QOSNTWMXACGOMD-UHFFFAOYSA-N

Cite this record

CBID:68881 http://www.chembase.cn/molecule-68881.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-dichloro-4-methylpyridine-3-carboxylic acid
IUPAC Traditional name
2,6-dichloro-4-methylpyridine-3-carboxylic acid
Synonyms
2,6-Dichloro-4-methyl-3-pyridinecarboxylic acid
2,6-Dichloro-4-methylnicotinic acid
2,6-Dichloro-4-methylnicotinic acid
2,6-二氯-4-甲基烟酸
CAS Number
62774-90-7
MDL Number
MFCD02932724
PubChem SID
162034611
PubChem CID
676121

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.438171  H Acceptors
H Donor LogD (pH = 5.5) 0.5239905 
LogD (pH = 7.4) -0.81792533  Log P 2.5750215 
Molar Refractivity 47.9307 cm3 Polarizability 17.59715 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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 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
95+% expand Show data source
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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